2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

C26H31ClN8O4S — CID 177375426

About 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 177375426) has the molecular formula C26H31ClN8O4S and a molecular weight of 587.11 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 177375426
• Molecular Formula: C26H31ClN8O4S
• Molecular Weight: 587.11 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1
• InChI: InChI=1S/C26H31ClN8O4S/c1-18-3-2-4-19(27)23(18)32-24(36)20-16-28-25(40-20)31-21-15-22(30-17-29-21)34-5-7-35(8-6-34)26(37)39-14-11-33-9-12-38-13-10-33/h2-4,15-17H,5-14H2,1H3,(H,32,36)(H,28,29,30,31)
• InChIKey: UVMSVIJGLODSFN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.11
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 177375426) is 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1.

What is the InChIKey of 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is UVMSVIJGLODSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O4S/c1-18-3-2-4-19(27)23(18)32-24(36)20-16-28-25(40-20)31-21-15-22(30-17-29-21)34-5-7-35(8-6-34)26(37)39-14-11-33-9-12-38-13-10-33/h2-4,15-17H,5-14H2,1H3,(H,32,36)(H,28,29,30,31).

What are the key properties of 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?

2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 587.11 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177375426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).