4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid

C24H26ClN7O3S — CID 168902200

About 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid

4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid (PubChem CID 168902200) has the molecular formula C24H26ClN7O3S and a molecular weight of 528.04 g/mol. Its IUPAC name is 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid
• PubChem CID: 168902200
• Molecular Formula: C24H26ClN7O3S
• Molecular Weight: 528.04 g/mol
• Exact Mass: 527.15
• IUPAC Name: 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2C[C@H]3C2CN3CCCC(=O)O)n1
• InChI: InChI=1S/C24H26ClN7O3S/c1-13-5-3-6-15(25)22(13)30-23(35)18-10-26-24(36-18)29-19-9-20(28-14(2)27-19)32-12-16-17(32)11-31(16)8-4-7-21(33)34/h3,5-6,9-10,16-17H,4,7-8,11-12H2,1-2H3,(H,30,35)(H,33,34)(H,26,27,28,29)/t16-,17?/m0/s1
• InChIKey: QGMFFMATADPOIN-BHWOMJMDSA-N
• XLogP: 3.94
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid?

The IUPAC name of 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid (CID 168902200) is 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid.

What is the SMILES notation for 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid?

The canonical SMILES for 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2C[C@H]3C2CN3CCCC(=O)O)n1.

What is the InChIKey of 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid?

The InChIKey is QGMFFMATADPOIN-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H26ClN7O3S/c1-13-5-3-6-15(25)22(13)30-23(35)18-10-26-24(36-18)29-19-9-20(28-14(2)27-19)32-12-16-17(32)11-31(16)8-4-7-21(33)34/h3,5-6,9-10,16-17H,4,7-8,11-12H2,1-2H3,(H,30,35)(H,33,34)(H,26,27,28,29)/t16-,17?/m0/s1.

What are the key properties of 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid?

4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid has a molecular weight of 528.04 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-5-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]butanoic acid is sourced from PubChem (CID 168902200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).