ISDA: 7LB0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XXV

IUPAC Name: 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2nc(C3CC3)cc(N3CCOCC3)n2)c2cc[nH]c2n1

InChI: InChI=1S/C18H19N5O/c1-2-12(1)15-11-16(23-7-9-24-10-8-23)22-18(21-15)14-4-6-20-17-13(14)3-5-19-17/h3-6,11-12H,1-2,7-10H2,(H,19,20)

InChI Key: MFSCKVZFMQDWCH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H22 N6 O3 S

Molecular weight: 414.481

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
OpenEye OEToolkits	2.0.7	1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C
InChI	InChI	1.03	InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1
InChIKey	InChI	1.03	XKCQCSLVYCUDFM-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	155937488
SureChEMBL	SCHEMBL23848946