N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide

C29H30N6O2 — CID 167297445

IUPACN-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
SMILESCCC(O)CC(C)n1nc(-c2ccc(CNC(=O)c3cccc4ccccc34)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H30N6O2/c1-3-22(36)15-18(2)35-28-25(27(30)32-17-33-28)26(34-35)21-13-11-19(12-14-21)16-31-29(37)24-10-6-8-20-7-4-5-9-23(20)24/h4-14,17-18,22,36H,3,15-16H2,1-2H3,(H,31,37)(H2,30,32,33)
InChIKeyVMQDKEQCQHPQFQ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.88
Rot. Bonds8

About N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide

N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 167297445) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
PubChem CID167297445
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
SMILESCCC(O)CC(C)n1nc(-c2ccc(CNC(=O)c3cccc4ccccc34)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H30N6O2/c1-3-22(36)15-18(2)35-28-25(27(30)32-17-33-28)26(34-35)21-13-11-19(12-14-21)16-31-29(37)24-10-6-8-20-7-4-5-9-23(20)24/h4-14,17-18,22,36H,3,15-16H2,1-2H3,(H,31,37)(H2,30,32,33)
InChIKeyVMQDKEQCQHPQFQ-UHFFFAOYSA-N
XLogP4.88
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
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]-2-propan-2-ylbenzamide
CID 126717910
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-ethoxybenzamide
CID 126717887
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-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
CID 59465117
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-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 160864718
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
5-amino-1-butan-2-yl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248258

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide (CID 167297445) is N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide is CCC(O)CC(C)n1nc(-c2ccc(CNC(=O)c3cccc4ccccc34)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is VMQDKEQCQHPQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-3-22(36)15-18(2)35-28-25(27(30)32-17-33-28)26(34-35)21-13-11-19(12-14-21)16-31-29(37)24-10-6-8-20-7-4-5-9-23(20)24/h4-14,17-18,22,36H,3,15-16H2,1-2H3,(H,31,37)(H2,30,32,33).
What are the key properties of N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide?
N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.88, 8 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-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 167297445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).