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

C28H37ClN8O4S — CID 171771859

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

2-[5-[[5-chloro-4-[3-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171771859) has the molecular formula C28H37ClN8O4S and a molecular weight of 617.18 g/mol. Its IUPAC name is 2-[5-[[5-chloro-4-[3-ethyl-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-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171771859
• Molecular Formula: C28H37ClN8O4S
• Molecular Weight: 617.18 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[5-[[5-chloro-4-[3-ethyl-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(CC)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H37ClN8O4S/c1-8-18-10-9-11-21(25(18)35-42(7,39)40)32-27-20(29)16-31-28(34-27)33-22-14-19(17(2)26(30)38)23(15-24(22)41-6)37(5)13-12-36(3)4/h9-11,14-16,35H,2,8,12-13H2,1,3-7H3,(H2,30,38)(H2,31,32,33,34)
• InChIKey: HMNOLGNSSNKHJA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.18
LogP ≤ 5	4.06
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-ethyl-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-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 171771859) is 2-[5-[[5-chloro-4-[3-ethyl-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-ethyl-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-ethyl-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(CC)c3NS(C)(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

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

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

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

2-[5-[[5-chloro-4-[3-ethyl-2-(methanesulfonamido)anilino]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 4.06, 14 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-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171771859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).