N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide

C30H31N11O2 — CID 20817309

IUPACN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccnc2n1C
InChIInChI=1S/C30H31N11O2/c1-39-23(12-19-4-3-9-33-28(19)39)30(42)37-22-6-5-18(13-24(22)43-2)26-25-27(31)35-17-36-29(25)41(38-26)21-7-10-40(11-8-21)15-20-14-32-16-34-20/h3-6,9,12-14,16-17,21H,7-8,10-11,15H2,1-2H3,(H,32,34)(H,37,42)(H2,31,35,36)
InChIKeyQMDKAXYJZOSJAO-UHFFFAOYSA-N
MW577.65 g/mol
LogP3.78
Rot. Bonds7

About N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-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-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 20817309) has the molecular formula C30H31N11O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID20817309
Molecular FormulaC30H31N11O2
Molecular Weight577.65 g/mol
Exact Mass577.27
IUPAC NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccnc2n1C
InChIInChI=1S/C30H31N11O2/c1-39-23(12-19-4-3-9-33-28(19)39)30(42)37-22-6-5-18(13-24(22)43-2)26-25-27(31)35-17-36-29(25)41(38-26)21-7-10-40(11-8-21)15-20-14-32-16-34-20/h3-6,9,12-14,16-17,21H,7-8,10-11,15H2,1-2H3,(H,32,34)(H,37,42)(H2,31,35,36)
InChIKeyQMDKAXYJZOSJAO-UHFFFAOYSA-N
XLogP3.78
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

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-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-1-[1-[(3-methyl-1,2-dihydroimidazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 142664457
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
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-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
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-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817313
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide (CID 20817309) is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide is COc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccnc2n1C.
What is the InChIKey of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is QMDKAXYJZOSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N11O2/c1-39-23(12-19-4-3-9-33-28(19)39)30(42)37-22-6-5-18(13-24(22)43-2)26-25-27(31)35-17-36-29(25)41(38-26)21-7-10-40(11-8-21)15-20-14-32-16-34-20/h3-6,9,12-14,16-17,21H,7-8,10-11,15H2,1-2H3,(H,32,34)(H,37,42)(H2,31,35,36).
What are the key properties of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-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-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 20817309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).