N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide

C27H25N7O2 — CID 126717902

IUPACN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3nccc4ccccc34)cc1)nn2C1CCC(O)C1
InChIInChI=1S/C27H25N7O2/c28-25-22-23(33-34(26(22)32-15-31-25)19-9-10-20(35)13-19)18-7-5-16(6-8-18)14-30-27(36)24-21-4-2-1-3-17(21)11-12-29-24/h1-8,11-12,15,19-20,35H,9-10,13-14H2,(H,30,36)(H2,28,31,32)
InChIKeyUHUFGRQGSABTHC-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.64
Rot. Bonds5

About N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide (PubChem CID 126717902) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
PubChem CID126717902
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3nccc4ccccc34)cc1)nn2C1CCC(O)C1
InChIInChI=1S/C27H25N7O2/c28-25-22-23(33-34(26(22)32-15-31-25)19-9-10-20(35)13-19)18-7-5-16(6-8-18)14-30-27(36)24-21-4-2-1-3-17(21)11-12-29-24/h1-8,11-12,15,19-20,35H,9-10,13-14H2,(H,30,36)(H2,28,31,32)
InChIKeyUHUFGRQGSABTHC-UHFFFAOYSA-N
XLogP3.64
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
CID 126717890
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 126718114
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide
CID 126717922
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1-benzofuran-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,3-benzothiazole-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-8-carboxamide
CID 158632288
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 160864718

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide (CID 126717902) is N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3nccc4ccccc34)cc1)nn2C1CCC(O)C1.
What is the InChIKey of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The InChIKey is UHUFGRQGSABTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c28-25-22-23(33-34(26(22)32-15-31-25)19-9-10-20(35)13-19)18-7-5-16(6-8-18)14-30-27(36)24-21-4-2-1-3-17(21)11-12-29-24/h1-8,11-12,15,19-20,35H,9-10,13-14H2,(H,30,36)(H2,28,31,32).
What are the key properties of N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 126717902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).