methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate

C27H34ClN7O3S — CID 87205468

About methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate

methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate (PubChem CID 87205468) has the molecular formula C27H34ClN7O3S and a molecular weight of 572.14 g/mol. Its IUPAC name is methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate
• PubChem CID: 87205468
• Molecular Formula: C27H34ClN7O3S
• Molecular Weight: 572.14 g/mol
• Exact Mass: 571.21
• IUPAC Name: methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate
• SMILES: COC(=O)CCCC(C)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C27H34ClN7O3S/c1-17-7-5-9-20(28)25(17)33-26(37)21-16-29-27(39-21)32-22-15-23(31-19(3)30-22)35-13-11-34(12-14-35)18(2)8-6-10-24(36)38-4/h5,7,9,15-16,18H,6,8,10-14H2,1-4H3,(H,33,37)(H,29,30,31,32)
• InChIKey: MUFRRYVODPTEFO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.14
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate?

The IUPAC name of methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate (CID 87205468) is methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate.

What is the SMILES notation for methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate?

The canonical SMILES for methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate is COC(=O)CCCC(C)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate?

The InChIKey is MUFRRYVODPTEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O3S/c1-17-7-5-9-20(28)25(17)33-26(37)21-16-29-27(39-21)32-22-15-23(31-19(3)30-22)35-13-11-34(12-14-35)18(2)8-6-10-24(36)38-4/h5,7,9,15-16,18H,6,8,10-14H2,1-4H3,(H,33,37)(H,29,30,31,32).

What are the key properties of methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate?

methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate has a molecular weight of 572.14 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]hexanoate is sourced from PubChem (CID 87205468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).