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

C24H28ClN7O3S — CID 126961581

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

propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126961581) has the molecular formula C24H28ClN7O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 126961581
• Molecular Formula: C24H28ClN7O3S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.17
• IUPAC Name: propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OC(C)C)CC2)n1
• InChI: InChI=1S/C24H28ClN7O3S/c1-14(2)35-24(34)32-10-8-31(9-11-32)20-12-19(27-16(4)28-20)29-23-26-13-18(36-23)22(33)30-21-15(3)6-5-7-17(21)25/h5-7,12-14H,8-11H2,1-4H3,(H,30,33)(H,26,27,28,29)
• InChIKey: KUTDZECNFUUAHC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 126961581) is propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OC(C)C)CC2)n1.

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

The InChIKey is KUTDZECNFUUAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3S/c1-14(2)35-24(34)32-10-8-31(9-11-32)20-12-19(27-16(4)28-20)29-23-26-13-18(36-23)22(33)30-21-15(3)6-5-7-17(21)25/h5-7,12-14H,8-11H2,1-4H3,(H,30,33)(H,26,27,28,29).

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

propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 530.05 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126961581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).