N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide

C20H24ClFN6O2S — CID 167214642

IUPACN-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide
SMILESCCCNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C20H24ClFN6O2S/c1-5-7-23-20-24-8-6-16(25-20)15-11-28(12(2)3)26-19(15)14-9-13(21)10-17(18(14)22)27-31(4,29)30/h6,8-12,27H,5,7H2,1-4H3,(H,23,24,25)
InChIKeyRZXLTQLWSUVUSM-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.57
Rot. Bonds8

About N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide

N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide (PubChem CID 167214642) has the molecular formula C20H24ClFN6O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide
PubChem CID167214642
Molecular FormulaC20H24ClFN6O2S
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC NameN-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide
SMILESCCCNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C20H24ClFN6O2S/c1-5-7-23-20-24-8-6-16(25-20)15-11-28(12(2)3)26-19(15)14-9-13(21)10-17(18(14)22)27-31(4,29)30/h6,8-12,27H,5,7H2,1-4H3,(H,23,24,25)
InChIKeyRZXLTQLWSUVUSM-UHFFFAOYSA-N
XLogP4.57
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Encorafenib
CID 50922675
4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
4-(3-(4-chlorophenyl)-5-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 9844883
2-(3-Chlorophenyl)-3-[2-[3-(dimethylamino)propylamino]-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 11719845
US11472791, Example 113
CID 155688453
US11472791, Example 14
CID 155688497
US11472791, Example 13
CID 155688685
US11472791, Example 29
CID 155765335
US11472791, Example 27
CID 155765523
4-Chloro-6-[4-[(2-fluorophenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164616334
4-Chloro-6-[4-[(4-fluorophenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164618782
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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide (CID 167214642) is N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide is CCCNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is RZXLTQLWSUVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2S/c1-5-7-23-20-24-8-6-16(25-20)15-11-28(12(2)3)26-19(15)14-9-13(21)10-17(18(14)22)27-31(4,29)30/h6,8-12,27H,5,7H2,1-4H3,(H,23,24,25).
What are the key properties of N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide?
N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 466.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-3-[1-propan-2-yl-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 167214642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).