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

C40H49ClN10O6S — CID 168902212

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902212) has the molecular formula C40H49ClN10O6S and a molecular weight of 833.42 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]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-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168902212
• Molecular Formula: C40H49ClN10O6S
• Molecular Weight: 833.42 g/mol
• Exact Mass: 832.32
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1
• InChI: InChI=1S/C40H49ClN10O6S/c1-27-9-7-12-31(41)37(27)48-38(54)32-25-42-39(58-32)46-33-24-34(44-28(2)43-33)50-18-16-49(17-19-50)14-5-3-4-6-20-56-21-22-57-26-36(53)45-29-10-8-11-30(23-29)51-15-13-35(52)47-40(51)55/h7-12,23-25H,3-6,13-22,26H2,1-2H3,(H,45,53)(H,48,54)(H,47,52,55)(H,42,43,44,46)
• InChIKey: NDCDUXWVDJPVSL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 183.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]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-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902212) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]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-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]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-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCC(=O)Nc3cccc(N4CCC(=O)NC4=O)c3)CC2)n1.

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

The InChIKey is NDCDUXWVDJPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN10O6S/c1-27-9-7-12-31(41)37(27)48-38(54)32-25-42-39(58-32)46-33-24-34(44-28(2)43-33)50-18-16-49(17-19-50)14-5-3-4-6-20-56-21-22-57-26-36(53)45-29-10-8-11-30(23-29)51-15-13-35(52)47-40(51)55/h7-12,23-25H,3-6,13-22,26H2,1-2H3,(H,45,53)(H,48,54)(H,47,52,55)(H,42,43,44,46).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 833.42 g/mol, XLogP of 6.00, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)anilino]-2-oxoethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).