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

C29H28N6O2 — CID 126717988

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28N6O2/c1-37-23-15-14-19-6-2-5-9-22(19)24(23)29(36)31-16-18-10-12-20(13-11-18)26-25-27(30)32-17-33-28(25)35(34-26)21-7-3-4-8-21/h2,5-6,9-15,17,21H,3-4,7-8,16H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyXFKAJRCFTLDYAJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.28
Rot. Bonds6

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

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide (PubChem CID 126717988) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide
PubChem CID126717988
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28N6O2/c1-37-23-15-14-19-6-2-5-9-22(19)24(23)29(36)31-16-18-10-12-20(13-11-18)26-25-27(30)32-17-33-28(25)35(34-26)21-7-3-4-8-21/h2,5-6,9-15,17,21H,3-4,7-8,16H2,1H3,(H,31,36)(H2,30,32,33)
InChIKeyXFKAJRCFTLDYAJ-UHFFFAOYSA-N
XLogP5.28
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide (CID 126717988) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=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]-2-methoxynaphthalene-1-carboxamide?
The InChIKey is XFKAJRCFTLDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-37-23-15-14-19-6-2-5-9-22(19)24(23)29(36)31-16-18-10-12-20(13-11-18)26-25-27(30)32-17-33-28(25)35(34-26)21-7-3-4-8-21/h2,5-6,9-15,17,21H,3-4,7-8,16H2,1H3,(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]-2-methoxynaphthalene-1-carboxamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 126717988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).