2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide

C31H28N8O2 — CID 145057339

About 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide

2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 145057339) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 145057339
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: C/N=C/C=C\c1cnc(N)c(C(=O)NC(C)c2cc3ccc(C#Cc4cnn(C)c4)n3c(=O)n2-c2ccccc2)c1
• InChI: InChI=1S/C31H28N8O2/c1-21(36-30(40)27-16-22(8-7-15-33-2)18-34-29(27)32)28-17-26-14-13-25(12-11-23-19-35-37(3)20-23)38(26)31(41)39(28)24-9-5-4-6-10-24/h4-10,13-21H,1-3H3,(H2,32,34)(H,36,40)/b8-7-,33-15+
• InChIKey: XTVDYJNWGWUMDJ-OFRMWDIFSA-N
• XLogP: 3.41
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide (CID 145057339) is 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide is C/N=C/C=C\c1cnc(N)c(C(=O)NC(C)c2cc3ccc(C#Cc4cnn(C)c4)n3c(=O)n2-c2ccccc2)c1.

What is the InChIKey of 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is XTVDYJNWGWUMDJ-OFRMWDIFSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-21(36-30(40)27-16-22(8-7-15-33-2)18-34-29(27)32)28-17-26-14-13-25(12-11-23-19-35-37(3)20-23)38(26)31(41)39(28)24-9-5-4-6-10-24/h4-10,13-21H,1-3H3,(H2,32,34)(H,36,40)/b8-7-,33-15+.

What are the key properties of 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide?

2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(Z)-3-methyliminoprop-1-enyl]-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 145057339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).