(1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H26N8O — CID 175483260

About (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 175483260) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 175483260
• Molecular Formula: C27H26N8O
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.22
• IUPAC Name: (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccnc(-c2ccnn2C)c1-c1cc(N)c2cnc(NC(=O)[C@H]3CC3c3cnn(C)c3)cc2c1
• InChI: InChI=1S/C27H26N8O/c1-15-4-6-29-26(23-5-7-31-35(23)3)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)33-27(36)20-11-19(20)18-12-32-34(2)14-18/h4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,33,36)/t19?,20-/m0/s1
• InChIKey: ISUIOHXJZXJMHH-ANYOKISRSA-N
• XLogP: 4.06
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 175483260) is (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccnc(-c2ccnn2C)c1-c1cc(N)c2cnc(NC(=O)[C@H]3CC3c3cnn(C)c3)cc2c1.

What is the InChIKey of (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is ISUIOHXJZXJMHH-ANYOKISRSA-N. The full InChI is InChI=1S/C27H26N8O/c1-15-4-6-29-26(23-5-7-31-35(23)3)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)33-27(36)20-11-19(20)18-12-32-34(2)14-18/h4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,33,36)/t19?,20-/m0/s1.

What are the key properties of (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

(1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 175483260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).