N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C36H39N9O2 — CID 139423485

IUPACN-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2cn(C3CCN(C4CCn5c(C)cnc5C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H39N9O2/c1-22-19-38-32-18-26(12-15-44(22)32)43-13-10-25(11-14-43)45-20-27(33-34(37)39-21-40-35(33)45)23-8-9-28(31(17-23)47-3)41-36(46)30-16-24-6-4-5-7-29(24)42(30)2/h4-9,16-17,19-21,25-26H,10-15,18H2,1-3H3,(H,41,46)(H2,37,39,40)
InChIKeyNHQXQUGPYBAYOF-UHFFFAOYSA-N
MW629.77 g/mol
LogP5.59
Rot. Bonds6

About N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 139423485) has the molecular formula C36H39N9O2 and a molecular weight of 629.77 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID139423485
Molecular FormulaC36H39N9O2
Molecular Weight629.77 g/mol
Exact Mass629.32
IUPAC NameN-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2cn(C3CCN(C4CCn5c(C)cnc5C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H39N9O2/c1-22-19-38-32-18-26(12-15-44(22)32)43-13-10-25(11-14-43)45-20-27(33-34(37)39-21-40-35(33)45)23-8-9-28(31(17-23)47-3)41-36(46)30-16-24-6-4-5-7-29(24)42(30)2/h4-9,16-17,19-21,25-26H,10-15,18H2,1-3H3,(H,41,46)(H2,37,39,40)
InChIKeyNHQXQUGPYBAYOF-UHFFFAOYSA-N
XLogP5.59
TPSA121.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
CID 90148150
N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 157150912
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
N-[4-[4-amino-1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 22347154
N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280449
N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 158129370
N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451248
N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 134396661
N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 90148178

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 139423485) is N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2cn(C3CCN(C4CCn5c(C)cnc5C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is NHQXQUGPYBAYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O2/c1-22-19-38-32-18-26(12-15-44(22)32)43-13-10-25(11-14-43)45-20-27(33-34(37)39-21-40-35(33)45)23-8-9-28(31(17-23)47-3)41-36(46)30-16-24-6-4-5-7-29(24)42(30)2/h4-9,16-17,19-21,25-26H,10-15,18H2,1-3H3,(H,41,46)(H2,37,39,40).
What are the key properties of N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 629.77 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 139423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).