N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C33H38FN7O2 — CID 156853925

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 156853925) has the molecular formula C33H38FN7O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 156853925
• Molecular Formula: C33H38FN7O2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(F)cc3)c(N(C)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H38FN7O2/c1-8-31(42)36-27-19-28(30(43-7)20-29(27)40(5)18-17-39(3)4)37-33-35-21-26(23-11-13-24(34)14-12-23)32(38-33)41(6)25-15-9-22(2)10-16-25/h8-16,19-21H,1,17-18H2,2-7H3,(H,36,42)(H,35,37,38)
• InChIKey: CTQZFKSXTRRRNY-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 156853925) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(F)cc3)c(N(C)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is CTQZFKSXTRRRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O2/c1-8-31(42)36-27-19-28(30(43-7)20-29(27)40(5)18-17-39(3)4)37-33-35-21-26(23-11-13-24(34)14-12-23)32(38-33)41(6)25-15-9-22(2)10-16-25/h8-16,19-21H,1,17-18H2,2-7H3,(H,36,42)(H,35,37,38).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 583.71 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(N,4-dimethylanilino)-5-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 156853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).