N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H37ClN7O3P — CID 89156464

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 89156464) has the molecular formula C28H37ClN7O3P and a molecular weight of 586.08 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 89156464
• Molecular Formula: C28H37ClN7O3P
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCCN(C)C
• InChI: InChI=1S/C28H37ClN7O3P/c1-8-26(37)31-21-16-22(24(39-5)17-23(21)36(4)15-11-14-35(2)3)33-28-30-18-19(29)27(34-28)32-20-12-9-10-13-25(20)40(6,7)38/h8-10,12-13,16-18H,1,11,14-15H2,2-7H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: VXIRFWLLCRLWBZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 89156464) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is VXIRFWLLCRLWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN7O3P/c1-8-26(37)31-21-16-22(24(39-5)17-23(21)36(4)15-11-14-35(2)3)33-28-30-18-19(29)27(34-28)32-20-12-9-10-13-25(20)40(6,7)38/h8-10,12-13,16-18H,1,11,14-15H2,2-7H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 586.08 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 89156464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).