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

C29H28N6O2 — CID 126717946

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

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126717946) 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]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 126717946
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C29H28N6O2/c1-37-24-15-21-7-3-2-6-20(21)14-23(24)29(36)31-16-18-10-12-19(13-11-18)26-25-27(30)32-17-33-28(25)35(34-26)22-8-4-5-9-22/h2-3,6-7,10-15,17,22H,4-5,8-9,16H2,1H3,(H,31,36)(H2,30,32,33)
• InChIKey: IWNMSNASCIBXQH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide (CID 126717946) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=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-methoxynaphthalene-2-carboxamide?

The InChIKey is IWNMSNASCIBXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-37-24-15-21-7-3-2-6-20(21)14-23(24)29(36)31-16-18-10-12-19(13-11-18)26-25-27(30)32-17-33-28(25)35(34-26)22-8-4-5-9-22/h2-3,6-7,10-15,17,22H,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-methoxynaphthalene-2-carboxamide?

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methoxynaphthalene-2-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]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126717946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).