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

C26H32Cl2N8O4S — CID 171771841

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

2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171771841) has the molecular formula C26H32Cl2N8O4S and a molecular weight of 623.57 g/mol. Its IUPAC name is 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171771841
• Molecular Formula: C26H32Cl2N8O4S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H32Cl2N8O4S/c1-15(24(29)37)16-12-20(22(40-5)13-21(16)36(4)11-10-35(2)3)32-26-30-14-18(28)25(33-26)31-19-9-7-8-17(27)23(19)34-41(6,38)39/h7-9,12-14,34H,1,10-11H2,2-6H3,(H2,29,37)(H2,30,31,32,33)
• InChIKey: YELOVEFZHGBZKE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	4.15
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 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 171771841) is 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is YELOVEFZHGBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N8O4S/c1-15(24(29)37)16-12-20(22(40-5)13-21(16)36(4)11-10-35(2)3)32-26-30-14-18(28)25(33-26)31-19-9-7-8-17(27)23(19)34-41(6,38)39/h7-9,12-14,34H,1,10-11H2,2-6H3,(H2,29,37)(H2,30,31,32,33).

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

2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 623.57 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171771841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).