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

C29H39ClN8O4S — CID 174239902

About N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-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-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 174239902) has the molecular formula C29H39ClN8O4S and a molecular weight of 631.20 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-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-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 174239902
• Molecular Formula: C29H39ClN8O4S
• Molecular Weight: 631.20 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-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(Nc3ccccc3N3CCCCS3(O)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H39ClN8O4S/c1-6-27(39)32-22-17-23(26(42-5)18-25(22)37(4)15-14-36(2)3)34-29-31-19-20(30)28(35-29)33-21-11-7-8-12-24(21)38-13-9-10-16-43(38,40)41/h6-8,11-12,17-19,40-41H,1,9-10,13-16H2,2-5H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: UGNQBMBZGZNOJZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 138.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.20
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-dihydroxythiazinan-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-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 174239902) is N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-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-dihydroxythiazinan-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-dihydroxythiazinan-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(Nc3ccccc3N3CCCCS3(O)O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is UGNQBMBZGZNOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O4S/c1-6-27(39)32-22-17-23(26(42-5)18-25(22)37(4)15-14-36(2)3)34-29-31-19-20(30)28(35-29)33-21-11-7-8-12-24(21)38-13-9-10-16-43(38,40)41/h6-8,11-12,17-19,40-41H,1,9-10,13-16H2,2-5H3,(H,32,39)(H2,31,33,34,35).

What are the key properties of N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-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-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 631.20 g/mol, XLogP of 6.01, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 174239902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).