N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H35ClN8O4S — CID 167455006

About N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167455006) has the molecular formula C28H35ClN8O4S and a molecular weight of 615.16 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167455006
• Molecular Formula: C28H35ClN8O4S
• Molecular Weight: 615.16 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3N3CCCS3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H35ClN8O4S/c1-6-26(38)31-21-16-22(25(41-5)17-24(21)36(4)14-13-35(2)3)33-28-30-18-19(29)27(34-28)32-20-10-7-8-11-23(20)37-12-9-15-42(37,39)40/h6-8,10-11,16-18H,1,9,12-15H2,2-5H3,(H,31,38)(H2,30,32,33,34)
• InChIKey: XMNJSQCMBJLJAU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.16
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 167455006) is N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]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-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3N3CCCS3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XMNJSQCMBJLJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O4S/c1-6-26(38)31-21-16-22(25(41-5)17-24(21)36(4)14-13-35(2)3)33-28-30-18-19(29)27(34-28)32-20-10-7-8-11-23(20)37-12-9-15-42(37,39)40/h6-8,10-11,16-18H,1,9,12-15H2,2-5H3,(H,31,38)(H2,30,32,33,34).

What are the key properties of N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 615.16 g/mol, XLogP of 4.29, 12 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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167455006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).