5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

C25H27FN8O2S — CID 169155781

IUPAC5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2cc(C3CC3)[nH]n2)c(C2CC2)c(-c2cn(C)cn2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C25H27FN8O2S/c1-33-12-19(27-13-33)23-22(15-6-7-15)24(28-21-11-18(31-32-21)14-4-5-14)30-25(29-23)34(2)20-9-8-16(10-17(20)26)37(3,35)36/h8-15H,4-7H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyPZWNPMOUMJRVEH-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.41
Rot. Bonds8

About 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine

5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 169155781) has the molecular formula C25H27FN8O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
PubChem CID169155781
Molecular FormulaC25H27FN8O2S
Molecular Weight522.61 g/mol
Exact Mass522.20
IUPAC Name5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2cc(C3CC3)[nH]n2)c(C2CC2)c(-c2cn(C)cn2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C25H27FN8O2S/c1-33-12-19(27-13-33)23-22(15-6-7-15)24(28-21-11-18(31-32-21)14-4-5-14)30-25(29-23)34(2)20-9-8-16(10-17(20)26)37(3,35)36/h8-15H,4-7H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyPZWNPMOUMJRVEH-UHFFFAOYSA-N
XLogP4.41
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 169155781) is 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is CN(c1nc(Nc2cc(C3CC3)[nH]n2)c(C2CC2)c(-c2cn(C)cn2)n1)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is PZWNPMOUMJRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S/c1-33-12-19(27-13-33)23-22(15-6-7-15)24(28-21-11-18(31-32-21)14-4-5-14)30-25(29-23)34(2)20-9-8-16(10-17(20)26)37(3,35)36/h8-15H,4-7H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 522.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 169155781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).