2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C26H33Cl2N9O3S — CID 163635773

About 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 163635773) has the molecular formula C26H33Cl2N9O3S and a molecular weight of 622.58 g/mol. Its IUPAC name is 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 163635773
• Molecular Formula: C26H33Cl2N9O3S
• Molecular Weight: 622.58 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NCCOCCNCl)CC2)n1
• InChI: InChI=1S/C26H33Cl2N9O3S/c1-17-4-3-5-19(27)24(17)35-25(39)20-15-30-26(41-20)34-21-14-22(33-18(2)32-21)37-10-8-36(9-11-37)16-23(38)29-6-12-40-13-7-31-28/h3-5,14-15,31H,6-13,16H2,1-2H3,(H,29,38)(H,35,39)(H,30,32,33,34)
• InChIKey: HZZMAHYQFXDBMR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 136.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 163635773) is 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NCCOCCNCl)CC2)n1.

What is the InChIKey of 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is HZZMAHYQFXDBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N9O3S/c1-17-4-3-5-19(27)24(17)35-25(39)20-15-30-26(41-20)34-21-14-22(33-18(2)32-21)37-10-8-36(9-11-37)16-23(38)29-6-12-40-13-7-31-28/h3-5,14-15,31H,6-13,16H2,1-2H3,(H,29,38)(H,35,39)(H,30,32,33,34).

What are the key properties of 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 622.58 g/mol, XLogP of 3.20, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163635773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).