4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H30FN9O — CID 170284798

About 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 170284798) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 170284798
• Molecular Formula: C29H30FN9O
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(-c2ccc(F)nc2)n1
• InChI: InChI=1S/C29H30FN9O/c1-3-13-31-28(40)23-19-33-29(34-21-8-10-22(11-9-21)39-16-14-38(2)15-17-39)37-27(23)36-26-6-4-5-24(35-26)20-7-12-25(30)32-18-20/h3-12,18-19H,1,13-17H2,2H3,(H,31,40)(H2,33,34,35,36,37)
• InChIKey: KIQGIKGDBFHEOT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 111.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 170284798) is 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(-c2ccc(F)nc2)n1.

What is the InChIKey of 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is KIQGIKGDBFHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-3-13-31-28(40)23-19-33-29(34-21-8-10-22(11-9-21)39-16-14-38(2)15-17-39)37-27(23)36-26-6-4-5-24(35-26)20-7-12-25(30)32-18-20/h3-12,18-19H,1,13-17H2,2H3,(H,31,40)(H2,33,34,35,36,37).

What are the key properties of 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 170284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).