N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C29H32FN7O2 — CID 140921651

About N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 140921651) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 140921651
• Molecular Formula: C29H32FN7O2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(CCN4CCOCC4)c3)ncc2c(N)c1F
• InChI: InChI=1S/C29H32FN7O2/c1-17-3-4-32-14-22(17)21-11-19-12-24(33-15-23(19)28(31)27(21)30)35-29(38)26-18(2)25(26)20-13-34-37(16-20)6-5-36-7-9-39-10-8-36/h3-4,11-16,18,25-26H,5-10,31H2,1-2H3,(H,33,35,38)
• InChIKey: LFVOUDCRSBMSOP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.84
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 N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 140921651) is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(CCN4CCOCC4)c3)ncc2c(N)c1F.

What is the InChIKey of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is LFVOUDCRSBMSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-17-3-4-32-14-22(17)21-11-19-12-24(33-15-23(19)28(31)27(21)30)35-29(38)26-18(2)25(26)20-13-34-37(16-20)6-5-36-7-9-39-10-8-36/h3-4,11-16,18,25-26H,5-10,31H2,1-2H3,(H,33,35,38).

What are the key properties of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140921651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).