5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine

C25H27N7O2S — CID 147524751

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CS(C)(=O)=O)(C4)C5)n3)c2)cn1
InChIInChI=1S/C25H27N7O2S/c1-31-11-19(8-27-31)17-5-4-6-18(7-17)22-26-10-21(20-9-28-32(2)12-20)23(29-22)30-25-13-24(14-25,15-25)16-35(3,33)34/h4-12H,13-16H2,1-3H3,(H,26,29,30)
InChIKeyFLWBMDWBMLDCJR-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.32
Rot. Bonds7

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine (PubChem CID 147524751) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
PubChem CID147524751
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CS(C)(=O)=O)(C4)C5)n3)c2)cn1
InChIInChI=1S/C25H27N7O2S/c1-31-11-19(8-27-31)17-5-4-6-18(7-17)22-26-10-21(20-9-28-32(2)12-20)23(29-22)30-25-13-24(14-25,15-25)16-35(3,33)34/h4-12H,13-16H2,1-3H3,(H,26,29,30)
InChIKeyFLWBMDWBMLDCJR-UHFFFAOYSA-N
XLogP3.32
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
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-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357904
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357907
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
CID 121347733
Isopropyl-[2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-5-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrimidin-4-yl]-amine
CID 121347765
Trans N-(3-{5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-cyclobutylmethyl)-methanesulfonamide
CID 121347790
N-[3-(aminomethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347852
N-[3-(aminomethyl)-3-(chloromethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357735
N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357737

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine (CID 147524751) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CS(C)(=O)=O)(C4)C5)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The InChIKey is FLWBMDWBMLDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-31-11-19(8-27-31)17-5-4-6-18(7-17)22-26-10-21(20-9-28-32(2)12-20)23(29-22)30-25-13-24(14-25,15-25)16-35(3,33)34/h4-12H,13-16H2,1-3H3,(H,26,29,30).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine has a molecular weight of 489.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine is sourced from PubChem (CID 147524751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).