N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H42ClN8O4PS — CID 167041245

About N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167041245) has the molecular formula C28H42ClN8O4PS and a molecular weight of 653.19 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167041245
• Molecular Formula: C28H42ClN8O4PS
• Molecular Weight: 653.19 g/mol
• Exact Mass: 652.25
• IUPAC Name: N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(NC/C(=C\C=C(\P)CC)N(C)S(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H42ClN8O4PS/c1-9-20(42)12-11-19(37(6)43(8,39)40)17-30-27-21(29)18-31-28(34-27)33-23-15-22(32-26(38)10-2)24(16-25(23)41-7)36(5)14-13-35(3)4/h10-12,15-16,18H,2,9,13-14,17,42H2,1,3-8H3,(H,32,38)(H2,30,31,33,34)/b19-11+,20-12+
• InChIKey: YNDQOMYLIUENGX-AYKLPDECSA-N
• XLogP: 4.36
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.19
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 167041245) is N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(NC/C(=C\C=C(\P)CC)N(C)S(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YNDQOMYLIUENGX-AYKLPDECSA-N. The full InChI is InChI=1S/C28H42ClN8O4PS/c1-9-20(42)12-11-19(37(6)43(8,39)40)17-30-27-21(29)18-31-28(34-27)33-23-15-22(32-26(38)10-2)24(16-25(23)41-7)36(5)14-13-35(3)4/h10-12,15-16,18H,2,9,13-14,17,42H2,1,3-8H3,(H,32,38)(H2,30,31,33,34)/b19-11+,20-12+.

What are the key properties of N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 653.19 g/mol, XLogP of 4.36, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[[(2E,4E)-2-[methyl(methylsulfonyl)amino]-5-phosphanylhepta-2,4-dienyl]amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167041245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).