2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate

C28H35ClN8O3S — CID 25173842

About 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate (PubChem CID 25173842) has the molecular formula C28H35ClN8O3S and a molecular weight of 599.16 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate
• PubChem CID: 25173842
• Molecular Formula: C28H35ClN8O3S
• Molecular Weight: 599.16 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@@H]3CCCCN3)CC2)n1
• InChI: InChI=1S/C28H35ClN8O3S/c1-18-6-5-7-20(29)25(18)35-26(38)22-17-31-28(41-22)34-23-16-24(33-19(2)32-23)37-12-10-36(11-13-37)14-15-40-27(39)21-8-3-4-9-30-21/h5-7,16-17,21,30H,3-4,8-15H2,1-2H3,(H,35,38)(H,31,32,33,34)/t21-/m0/s1
• InChIKey: SBWANSCETFLOTA-NRFANRHFSA-N
• XLogP: 4.01
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.16
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate (CID 25173842) is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate.

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

The canonical SMILES for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@@H]3CCCCN3)CC2)n1.

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

The InChIKey is SBWANSCETFLOTA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35ClN8O3S/c1-18-6-5-7-20(29)25(18)35-26(38)22-17-31-28(41-22)34-23-16-24(33-19(2)32-23)37-12-10-36(11-13-37)14-15-40-27(39)21-8-3-4-9-30-21/h5-7,16-17,21,30H,3-4,8-15H2,1-2H3,(H,35,38)(H,31,32,33,34)/t21-/m0/s1.

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

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate has a molecular weight of 599.16 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 25173842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).