[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid

C22H26ClN7O4S — CID 90465522

About [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid

[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (PubChem CID 90465522) has the molecular formula C22H26ClN7O4S and a molecular weight of 520.02 g/mol. Its IUPAC name is [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
• PubChem CID: 90465522
• Molecular Formula: C22H26ClN7O4S
• Molecular Weight: 520.02 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1)N(C)C(=O)O
• InChI: InChI=1S/C22H26ClN7O4S/c1-12(30(2)22(31)32)11-25-21-24-10-9-16(26-21)19-18(27-20(28-19)13-7-8-13)14-5-4-6-15(17(14)23)29-35(3,33)34/h4-6,9-10,12-13,29H,7-8,11H2,1-3H3,(H,27,28)(H,31,32)(H,24,25,26)/t12-/m0/s1
• InChIKey: VVYUUCNGNVCOQR-LBPRGKRZSA-N
• XLogP: 3.85
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.02
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (CID 90465522) is [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is C[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?

The InChIKey is VVYUUCNGNVCOQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26ClN7O4S/c1-12(30(2)22(31)32)11-25-21-24-10-9-16(26-21)19-18(27-20(28-19)13-7-8-13)14-5-4-6-15(17(14)23)29-35(3,33)34/h4-6,9-10,12-13,29H,7-8,11H2,1-3H3,(H,27,28)(H,31,32)(H,24,25,26)/t12-/m0/s1.

What are the key properties of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid?

[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid has a molecular weight of 520.02 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90465522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).