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

C29H39ClN8O3S — CID 171778903

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

N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171778903) has the molecular formula C29H39ClN8O3S and a molecular weight of 615.20 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171778903
• Molecular Formula: C29H39ClN8O3S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.26
• IUPAC Name: N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(CC)c3NS(=O)CC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H39ClN8O3S/c1-8-19-12-11-13-21(27(19)36-42(40)10-3)33-28-20(30)18-31-29(35-28)34-23-16-22(32-26(39)9-2)24(17-25(23)41-7)38(6)15-14-37(4)5/h9,11-13,16-18,36H,2,8,10,14-15H2,1,3-7H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: QEGNWNCBOXERNU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 171778903) is N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)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-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(CC)c3NS(=O)CC)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is QEGNWNCBOXERNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O3S/c1-8-19-12-11-13-21(27(19)36-42(40)10-3)33-28-20(30)18-31-29(35-28)34-23-16-22(32-26(39)9-2)24(17-25(23)41-7)38(6)15-14-37(4)5/h9,11-13,16-18,36H,2,8,10,14-15H2,1,3-7H3,(H,32,39)(H2,31,33,34,35).

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

N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 615.20 g/mol, XLogP of 5.41, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171778903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).