6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide

C32H37FN8O3 — CID 177379829

About 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide

6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide (PubChem CID 177379829) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
• PubChem CID: 177379829
• Molecular Formula: C32H37FN8O3
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.30
• IUPAC Name: 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C32H37FN8O3/c1-7-29(42)36-23-16-24(28(44-6)17-26(23)40-12-10-39(5)11-13-40)37-32-35-18-22(33)30(38-32)21-9-8-20-14-27(31(43)34-4)41(19(2)3)25(20)15-21/h7-9,14-19H,1,10-13H2,2-6H3,(H,34,43)(H,36,42)(H,35,37,38)
• InChIKey: UDPWPXZXKGRTFG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?

The IUPAC name of 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide (CID 177379829) is 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide.

What is the SMILES notation for 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?

The canonical SMILES for 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?

The InChIKey is UDPWPXZXKGRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3/c1-7-29(42)36-23-16-24(28(44-6)17-26(23)40-12-10-39(5)11-13-40)37-32-35-18-22(33)30(38-32)21-9-8-20-14-27(31(43)34-4)41(19(2)3)25(20)15-21/h7-9,14-19H,1,10-13H2,2-6H3,(H,34,43)(H,36,42)(H,35,37,38).

What are the key properties of 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide?

6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide is sourced from PubChem (CID 177379829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).