N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide

C29H28N6O — CID 147791738

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
SMILESCc1cc2ccccc2cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28N6O/c1-18-14-21-6-2-3-7-22(21)15-24(18)29(36)31-16-19-10-12-20(13-11-19)26-25-27(30)32-17-33-28(25)35(34-26)23-8-4-5-9-23/h2-3,6-7,10-15,17,23H,4-5,8-9,16H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyHJTQWTAKAPWPIL-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.58
Rot. Bonds5

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide (PubChem CID 147791738) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
PubChem CID147791738
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
SMILESCc1cc2ccccc2cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28N6O/c1-18-14-21-6-2-3-7-22(21)15-24(18)29(36)31-16-19-10-12-20(13-11-19)26-25-27(30)32-17-33-28(25)35(34-26)23-8-4-5-9-23/h2-3,6-7,10-15,17,23H,4-5,8-9,16H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyHJTQWTAKAPWPIL-UHFFFAOYSA-N
XLogP5.58
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 126718114
N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-pyridinyl]methyl]-2-methylbenzamide
CID 157350956
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-dimethylbenzamide
CID 129118285
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-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118297
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-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
CID 158761661

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide (CID 147791738) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide is Cc1cc2ccccc2cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide?
The InChIKey is HJTQWTAKAPWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-18-14-21-6-2-3-7-22(21)15-24(18)29(36)31-16-19-10-12-20(13-11-19)26-25-27(30)32-17-33-28(25)35(34-26)23-8-4-5-9-23/h2-3,6-7,10-15,17,23H,4-5,8-9,16H2,1H3,(H,31,36)(H2,30,32,33).
What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 147791738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).