N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H37ClN8O4S — CID 167455003

About N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167455003) has the molecular formula C28H37ClN8O4S and a molecular weight of 617.18 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167455003
• Molecular Formula: C28H37ClN8O4S
• Molecular Weight: 617.18 g/mol
• Exact Mass: 616.23
• IUPAC Name: N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H37ClN8O4S/c1-9-25(38)31-21-14-22(24(41-7)15-23(21)37(6)13-12-36(4)5)33-28-30-16-19(29)27(34-28)32-20-11-10-17(2)18(3)26(20)35-42(8,39)40/h9-11,14-16,35H,1,12-13H2,2-8H3,(H,31,38)(H2,30,32,33,34)
• InChIKey: WBRYKUWUYFAFDL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.18
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 167455003) is N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]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-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is WBRYKUWUYFAFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O4S/c1-9-25(38)31-21-14-22(24(41-7)15-23(21)37(6)13-12-36(4)5)33-28-30-16-19(29)27(34-28)32-20-11-10-17(2)18(3)26(20)35-42(8,39)40/h9-11,14-16,35H,1,12-13H2,2-8H3,(H,31,38)(H2,30,32,33,34).

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

N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 617.18 g/mol, XLogP of 4.74, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).