N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide

C25H27N7O2S — CID 118234170

IUPACN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24-/m0/s1
InChIKeySUBMVQRKNGQMBM-ZEQRLZLVSA-N
MW489.61 g/mol
LogP3.95
Rot. Bonds7

About N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide

N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide (PubChem CID 118234170) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
PubChem CID118234170
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC NameN-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24-/m0/s1
InChIKeySUBMVQRKNGQMBM-ZEQRLZLVSA-N
XLogP3.95
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine
CID 67977925
2-methyl-6-(3-methylphenyl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977627
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-phenylpyrimidin-4-amine
CID 70977905
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
CID 71289140
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 121347753
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357755
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357758
N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357831
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357834

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The IUPAC name of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide (CID 118234170) is N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide.
What is the SMILES notation for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The canonical SMILES for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide is C=CS(=O)(=O)N[C@H]1CCC[C@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1.
What is the InChIKey of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The InChIKey is SUBMVQRKNGQMBM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide is sourced from PubChem (CID 118234170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).