N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C25H29FN8O2S — CID 121357904

IUPACN-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCN(S(C)(=O)=O)CC4F)n3)c2)cn1
InChIInChI=1S/C25H29FN8O2S/c1-32-14-20(11-29-32)17-5-4-6-18(9-17)24-28-13-22(21-12-30-33(2)15-21)25(31-24)27-10-19-7-8-34(16-23(19)26)37(3,35)36/h4-6,9,11-15,19,23H,7-8,10,16H2,1-3H3,(H,27,28,31)
InChIKeyBLZVQAUSHZYNBO-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.98
Rot. Bonds7

About N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357904) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357904
Molecular FormulaC25H29FN8O2S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC NameN-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCN(S(C)(=O)=O)CC4F)n3)c2)cn1
InChIInChI=1S/C25H29FN8O2S/c1-32-14-20(11-29-32)17-5-4-6-18(9-17)24-28-13-22(21-12-30-33(2)15-21)25(31-24)27-10-19-7-8-34(16-23(19)26)37(3,35)36/h4-6,9,11-15,19,23H,7-8,10,16H2,1-3H3,(H,27,28,31)
InChIKeyBLZVQAUSHZYNBO-UHFFFAOYSA-N
XLogP2.98
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
US10450297, Example 91
CID 57584765
(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
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
CID 71289140
6-[4-[2-Amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442468
(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-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357783
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357784

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 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) is N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCN(S(C)(=O)=O)CC4F)n3)c2)cn1.
What is the InChIKey of N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is BLZVQAUSHZYNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-32-14-20(11-29-32)17-5-4-6-18(9-17)24-28-13-22(21-12-30-33(2)15-21)25(31-24)27-10-19-7-8-34(16-23(19)26)37(3,35)36/h4-6,9,11-15,19,23H,7-8,10,16H2,1-3H3,(H,27,28,31).
What are the key properties of N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 524.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).