ISDA: 5OTF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AQ5

IUPAC Name: (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2c[nH]c3nccc(N4CCC[C@@]5(CCCCN5)C4)c23)ncn1

InChI: InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1

InChI Key: UELSMLDRSQFVHG-FQEVSTJZSA-N

Physiochemical Descriptor:

Formula: C20 H24 N6

Molecular weight: 348.445

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
InChIKey	InChI	1.03	UELSMLDRSQFVHG-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
SMILES	CACTVS	3.385	C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5
SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5ccncn5

Chemical Database Mapping

Database	Reference ID
PubChem	132275018

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