methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate

C33H31ClN6O3 — CID 162533012

About methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate (PubChem CID 162533012) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
• PubChem CID: 162533012
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
• SMILES: COC(=O)[C@@H](NC(=O)c1cnc(NC2CCC2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
• InChI: InChI=1S/C33H31ClN6O3/c1-43-32(42)29(22-11-6-3-7-12-22)37-31(41)26-19-35-33(36-25-13-8-14-25)38-30(26)40-20-27(21-9-4-2-5-10-21)28(39-40)23-15-17-24(34)18-16-23/h2-7,9-12,15-19,25,27,29H,8,13-14,20H2,1H3,(H,37,41)(H,35,36,38)/t27?,29-/m0/s1
• InChIKey: XRZRFBQWBDMZMT-ACEFPKFPSA-N
• XLogP: 5.75
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate?

The IUPAC name of methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate (CID 162533012) is methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate?

The canonical SMILES for methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cnc(NC2CCC2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate?

The InChIKey is XRZRFBQWBDMZMT-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-43-32(42)29(22-11-6-3-7-12-22)37-31(41)26-19-35-33(36-25-13-8-14-25)38-30(26)40-20-27(21-9-4-2-5-10-21)28(39-40)23-15-17-24(34)18-16-23/h2-7,9-12,15-19,25,27,29H,8,13-14,20H2,1H3,(H,37,41)(H,35,36,38)/t27?,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate?

methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate has a molecular weight of 595.10 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 162533012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).