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

C29H28N6O2 — CID 126718114

IUPACN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc4ccccc34)cc1)nn2C1CCC(O)CC1
InChIInChI=1S/C29H28N6O2/c30-27-25-26(34-35(28(25)33-17-32-27)21-12-14-22(36)15-13-21)20-10-8-18(9-11-20)16-31-29(37)24-7-3-5-19-4-1-2-6-23(19)24/h1-11,17,21-22,36H,12-16H2,(H,31,37)(H2,30,32,33)
InChIKeyOKQLLVIUALDXNC-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.63
Rot. Bonds5

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

N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 126718114) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
PubChem CID126718114
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc4ccccc34)cc1)nn2C1CCC(O)CC1
InChIInChI=1S/C29H28N6O2/c30-27-25-26(34-35(28(25)33-17-32-27)21-12-14-22(36)15-13-21)20-10-8-18(9-11-20)16-31-29(37)24-7-3-5-19-4-1-2-6-23(19)24/h1-11,17,21-22,36H,12-16H2,(H,31,37)(H2,30,32,33)
InChIKeyOKQLLVIUALDXNC-UHFFFAOYSA-N
XLogP4.63
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
CID 126717902
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]-3-methylnaphthalene-2-carboxamide
CID 147791738
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-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
CID 126717890
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-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
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-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 167297445
N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 160864718
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide (CID 126718114) is N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cccc4ccccc34)cc1)nn2C1CCC(O)CC1.
What is the InChIKey of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is OKQLLVIUALDXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c30-27-25-26(34-35(28(25)33-17-32-27)21-12-14-22(36)15-13-21)20-10-8-18(9-11-20)16-31-29(37)24-7-3-5-19-4-1-2-6-23(19)24/h1-11,17,21-22,36H,12-16H2,(H,31,37)(H2,30,32,33).
What are the key properties of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 126718114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).