methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C22H28ClN7O4S — CID 51033570

IUPACmethyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H28ClN7O4S/c1-13(2)30-12-18(19-6-7-24-21(27-19)25-11-14(3)26-22(31)34-4)20(28-30)15-8-16(23)10-17(9-15)29-35(5,32)33/h6-10,12-14,29H,11H2,1-5H3,(H,26,31)(H,24,25,27)/t14-/m0/s1
InChIKeyAZFXVYSHIJAZOU-AWEZNQCLSA-N
MW522.03 g/mol
LogP3.77
Rot. Bonds9

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

methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51033570) has the molecular formula C22H28ClN7O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51033570
Molecular FormulaC22H28ClN7O4S
Molecular Weight522.03 g/mol
Exact Mass521.16
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H28ClN7O4S/c1-13(2)30-12-18(19-6-7-24-21(27-19)25-11-14(3)26-22(31)34-4)20(28-30)15-8-16(23)10-17(9-15)29-35(5,32)33/h6-10,12-14,29H,11H2,1-5H3,(H,26,31)(H,24,25,27)/t14-/m0/s1
InChIKeyAZFXVYSHIJAZOU-AWEZNQCLSA-N
XLogP3.77
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51033570) is methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is AZFXVYSHIJAZOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28ClN7O4S/c1-13(2)30-12-18(19-6-7-24-21(27-19)25-11-14(3)26-22(31)34-4)20(28-30)15-8-16(23)10-17(9-15)29-35(5,32)33/h6-10,12-14,29H,11H2,1-5H3,(H,26,31)(H,24,25,27)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 522.03 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51033570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).