(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine

C31H33N7O — CID 163692541

IUPAC(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCc1cnc(N[C@H]2CC3CCN(CC3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C31H33N7O/c1-19-16-32-31(33-23-15-22-11-13-37(17-23)14-12-22)35-29(19)26-18-38(24-7-5-4-6-8-24)30-25(26)9-10-27(34-30)28-20(2)36-39-21(28)3/h4-10,16,18,22-23H,11-15,17H2,1-3H3,(H,32,33,35)/t23-/m0/s1
InChIKeyPWKCXTWZHIUWKU-QHCPKHFHSA-N
MW519.65 g/mol
LogP5.96
Rot. Bonds5

About (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine

(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine (PubChem CID 163692541) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine
PubChem CID163692541
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine
SMILESCc1cnc(N[C@H]2CC3CCN(CC3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C31H33N7O/c1-19-16-32-31(33-23-15-22-11-13-37(17-23)14-12-22)35-29(19)26-18-38(24-7-5-4-6-8-24)30-25(26)9-10-27(34-30)28-20(2)36-39-21(28)3/h4-10,16,18,22-23H,11-15,17H2,1-3H3,(H,32,33,35)/t23-/m0/s1
InChIKeyPWKCXTWZHIUWKU-QHCPKHFHSA-N
XLogP5.96
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate
CID 163866101
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
CID 163915513
tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
CID 163866100
cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide
CID 163596027
3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
CID 163663961
3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-1H-pyrimidin-2-one;bis(sulfur dioxide)
CID 163418965
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139339463
azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624296
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 163844753
2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 139336046
1-[2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]azetidin-3-ol
CID 139336035

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine?
The IUPAC name of (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine (CID 163692541) is (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine.
What is the SMILES notation for (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine?
The canonical SMILES for (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine is Cc1cnc(N[C@H]2CC3CCN(CC3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.
What is the InChIKey of (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine?
The InChIKey is PWKCXTWZHIUWKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33N7O/c1-19-16-32-31(33-23-15-22-11-13-37(17-23)14-12-22)35-29(19)26-18-38(24-7-5-4-6-8-24)30-25(26)9-10-27(34-30)28-20(2)36-39-21(28)3/h4-10,16,18,22-23H,11-15,17H2,1-3H3,(H,32,33,35)/t23-/m0/s1.
What are the key properties of (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine?
(3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine has a molecular weight of 519.65 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]-1-azabicyclo[3.2.2]nonan-3-amine is sourced from PubChem (CID 163692541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).