N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C36H41ClN10O4S — CID 168902054

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902054) has the molecular formula C36H41ClN10O4S and a molecular weight of 745.31 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168902054
• Molecular Formula: C36H41ClN10O4S
• Molecular Weight: 745.31 g/mol
• Exact Mass: 744.27
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1
• InChI: InChI=1S/C36H41ClN10O4S/c1-23-8-6-11-27(37)33(23)44-34(50)28-22-38-35(52-28)42-29-21-30(40-24(2)39-29)46-18-16-45(17-19-46)14-5-3-4-12-31(48)41-25-9-7-10-26(20-25)47-15-13-32(49)43-36(47)51/h6-11,20-22H,3-5,12-19H2,1-2H3,(H,41,48)(H,44,50)(H,43,49,51)(H,38,39,40,42)
• InChIKey: CUIVLLREGOKUQA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 164.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.31
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902054) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is CUIVLLREGOKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN10O4S/c1-23-8-6-11-27(37)33(23)44-34(50)28-22-38-35(52-28)42-29-21-30(40-24(2)39-29)46-18-16-45(17-19-46)14-5-3-4-12-31(48)41-25-9-7-10-26(20-25)47-15-13-32(49)43-36(47)51/h6-11,20-22H,3-5,12-19H2,1-2H3,(H,41,48)(H,44,50)(H,43,49,51)(H,38,39,40,42).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 745.31 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).