[(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

C22H28ClN7O4S — CID 90169718

About [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 90169718) has the molecular formula C22H28ClN7O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
• PubChem CID: 90169718
• Molecular Formula: C22H28ClN7O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.16
• IUPAC Name: [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
• SMILES: Cc1cc(NS(C)(=O)=O)c(Cl)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)O)n2)c1
• InChI: InChI=1S/C22H28ClN7O4S/c1-12(2)30-11-16(17-6-7-24-21(27-17)25-10-14(4)26-22(31)32)20(28-30)15-8-13(3)9-18(19(15)23)29-35(5,33)34/h6-9,11-12,14,26,29H,10H2,1-5H3,(H,31,32)(H,24,25,27)/t14-/m0/s1
• InChIKey: WZZOFZIYWAZUKT-AWEZNQCLSA-N
• XLogP: 3.99
• TPSA: 151.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (CID 90169718) is [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is Cc1cc(NS(C)(=O)=O)c(Cl)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)O)n2)c1.

What is the InChIKey of [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?

The InChIKey is WZZOFZIYWAZUKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28ClN7O4S/c1-12(2)30-11-16(17-6-7-24-21(27-17)25-10-14(4)26-22(31)32)20(28-30)15-8-13(3)9-18(19(15)23)29-35(5,33)34/h6-9,11-12,14,26,29H,10H2,1-5H3,(H,31,32)(H,24,25,27)/t14-/m0/s1.

What are the key properties of [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?

[(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 522.03 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[3-[2-chloro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 90169718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).