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

C22H28ClN7O4S — CID 90169616

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

[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (PubChem CID 90169616) has the molecular formula C22H28ClN7O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
• PubChem CID: 90169616
• Molecular Formula: C22H28ClN7O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.16
• IUPAC Name: [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
• SMILES: CC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C22H28ClN7O4S/c1-13(2)30-12-18(19-6-7-24-21(26-19)25-11-14(3)29(4)22(31)32)20(27-30)15-8-16(23)10-17(9-15)28-35(5,33)34/h6-10,12-14,28H,11H2,1-5H3,(H,31,32)(H,24,25,26)/t14-/m0/s1
• InChIKey: WFDIKLPZTGPZMN-AWEZNQCLSA-N
• XLogP: 4.02
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• 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	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid (CID 90169616) is [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is CC(C)n1cc(-c2ccnc(NC[C@H](C)N(C)C(=O)O)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1.

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

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

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

[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid has a molecular weight of 522.03 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).