[(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

IUPAC[(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
SMILESCc1cc(NS(C)(=O)=O)c(Cl)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)O)n2)c1
InChIInChI=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
InChIKeyWZZOFZIYWAZUKT-AWEZNQCLSA-N
MW522.03 g/mol
LogP3.99
Rot. Bonds9

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 CID90169718
Molecular FormulaC22H28ClN7O4S
Molecular Weight522.03 g/mol
Exact Mass521.16
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
SMILESCc1cc(NS(C)(=O)=O)c(Cl)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)O)n2)c1
InChIInChI=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
InChIKeyWZZOFZIYWAZUKT-AWEZNQCLSA-N
XLogP3.99
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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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).