N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide

C28H27N7O2 — CID 146681921

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide
SMILESCOc1cccc2ccnc(C(=O)NCc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c12
InChIInChI=1S/C28H27N7O2/c1-37-21-8-4-5-18-13-14-30-25(22(18)21)28(36)31-15-17-9-11-19(12-10-17)24-23-26(29)32-16-33-27(23)35(34-24)20-6-2-3-7-20/h4-5,8-14,16,20H,2-3,6-7,15H2,1H3,(H,31,36)(H2,29,32,33)
InChIKeyAMXPAPGKEVANSU-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.68
Rot. Bonds6

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide (PubChem CID 146681921) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide
PubChem CID146681921
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide
SMILESCOc1cccc2ccnc(C(=O)NCc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c12
InChIInChI=1S/C28H27N7O2/c1-37-21-8-4-5-18-13-14-30-25(22(18)21)28(36)31-15-17-9-11-19(12-10-17)24-23-26(29)32-16-33-27(23)35(34-24)20-6-2-3-7-20/h4-5,8-14,16,20H,2-3,6-7,15H2,1H3,(H,31,36)(H2,29,32,33)
InChIKeyAMXPAPGKEVANSU-UHFFFAOYSA-N
XLogP4.68
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52934379
2-Methoxy-4-[6-(Propan-2-Ylamino)imidazo[1,2-B]pyridazin-3-Yl]benzamide
CID 136664429
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 54765280
4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 155526749
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57394242
4-{3-[1-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl}-N,N-dimethylpyridine-2-carboxamide
CID 71508937
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842245
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-phenylmethoxybenzamide
CID 137637358

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide (CID 146681921) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide is COc1cccc2ccnc(C(=O)NCc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c12.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide?
The InChIKey is AMXPAPGKEVANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-37-21-8-4-5-18-13-14-30-25(22(18)21)28(36)31-15-17-9-11-19(12-10-17)24-23-26(29)32-16-33-27(23)35(34-24)20-6-2-3-7-20/h4-5,8-14,16,20H,2-3,6-7,15H2,1H3,(H,31,36)(H2,29,32,33).
What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-8-methoxyisoquinoline-1-carboxamide is sourced from PubChem (CID 146681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).