ISDA: 15RV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PRK

IUPAC Name: (2S)-1-cyclohexyl-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(NCCCC2CCCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C15H22N4/c1-2-5-12(6-3-1)7-4-9-16-14-13-8-10-17-15(13)19-11-18-14/h8,10-12H,1-7,9H2,(H2,16,17,18,19)

InChI Key: DCNKEXGBTCYWBA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H24 N4 O

Molecular weight: 288.388

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-1-cyclohexyl-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-1-cyclohexyl-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(O)(CC1CCCCC1)CNc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C16H24N4O/c1-16(21,9-12-5-3-2-4-6-12)10-18-15-13-7-8-17-14(13)19-11-20-15/h7-8,11-12,21H,2-6,9-10H2,1H3,(H2,17,18,19,20)/t16-/m0/s1
InChIKey	InChI	1.06	TUAIFEVEBOREEM-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@](O)(CNc1ncnc2[nH]ccc12)CC3CCCCC3
SMILES	CACTVS	3.385	C[C](O)(CNc1ncnc2[nH]ccc12)CC3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@](CC1CCCCC1)(CNc2c3cc[nH]c3ncn2)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CC1CCCCC1)(CNc2c3cc[nH]c3ncn2)O