N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H31FN6O4 — CID 138538585

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138538585) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 138538585
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(F)cc3OC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H31FN6O4/c1-7-25(35)30-20-15-21(24(38-6)16-22(20)34(4)13-12-33(2)3)32-27-29-11-10-19(31-27)26(36)18-9-8-17(28)14-23(18)37-5/h7-11,14-16H,1,12-13H2,2-6H3,(H,30,35)(H,29,31,32)
• InChIKey: MVERAWNVVTZETJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 138538585) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(F)cc3OC)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MVERAWNVVTZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-7-25(35)30-20-15-21(24(38-6)16-22(20)34(4)13-12-33(2)3)32-27-29-11-10-19(31-27)26(36)18-9-8-17(28)14-23(18)37-5/h7-11,14-16H,1,12-13H2,2-6H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 522.58 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138538585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).