5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine

C22H22F2N8O2S — CID 169155700

IUPAC5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccn[nH]2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIInChI=1S/C22H22F2N8O2S/c1-31-11-13(10-26-31)19-18(12-4-5-12)21(27-17-6-7-25-30-17)29-22(28-19)32(2)20-15(23)8-14(9-16(20)24)35(3,33)34/h6-12H,4-5H2,1-3H3,(H2,25,27,28,29,30)
InChIKeyFZLNJOSCXNELBG-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.67
Rot. Bonds7

About 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine

5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 169155700) has the molecular formula C22H22F2N8O2S and a molecular weight of 500.54 g/mol. Its IUPAC name is 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID169155700
Molecular FormulaC22H22F2N8O2S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccn[nH]2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIInChI=1S/C22H22F2N8O2S/c1-31-11-13(10-26-31)19-18(12-4-5-12)21(27-17-6-7-25-30-17)29-22(28-19)32(2)20-15(23)8-14(9-16(20)24)35(3,33)34/h6-12H,4-5H2,1-3H3,(H2,25,27,28,29,30)
InChIKeyFZLNJOSCXNELBG-UHFFFAOYSA-N
XLogP3.67
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 169155700) is 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine is CN(c1nc(Nc2ccn[nH]2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F.
What is the InChIKey of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is FZLNJOSCXNELBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2S/c1-31-11-13(10-26-31)19-18(12-4-5-12)21(27-17-6-7-25-30-17)29-22(28-19)32(2)20-15(23)8-14(9-16(20)24)35(3,33)34/h6-12H,4-5H2,1-3H3,(H2,25,27,28,29,30).
What are the key properties of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 500.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 169155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).