2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile

C24H22F2N8O2S — CID 169155674

IUPAC2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile
SMILESCc1cc(Nc2nc(C(C#N)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIInChI=1S/C24H22F2N8O2S/c1-12-6-19(33-32-12)29-24-20(13-4-5-13)22(14-10-28-34(2)11-14)30-23(31-24)16(9-27)21-17(25)7-15(8-18(21)26)37(3,35)36/h6-8,10-11,13,16H,4-5H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyGMSCXHNSEHPCRB-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.87
Rot. Bonds7

About 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile

2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile (PubChem CID 169155674) has the molecular formula C24H22F2N8O2S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile
PubChem CID169155674
Molecular FormulaC24H22F2N8O2S
Molecular Weight524.56 g/mol
Exact Mass524.16
IUPAC Name2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile
SMILESCc1cc(Nc2nc(C(C#N)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIInChI=1S/C24H22F2N8O2S/c1-12-6-19(33-32-12)29-24-20(13-4-5-13)22(14-10-28-34(2)11-14)30-23(31-24)16(9-27)21-17(25)7-15(8-18(21)26)37(3,35)36/h6-8,10-11,13,16H,4-5H2,1-3H3,(H2,29,30,31,32,33)
InChIKeyGMSCXHNSEHPCRB-UHFFFAOYSA-N
XLogP3.87
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile (CID 169155674) is 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile is Cc1cc(Nc2nc(C(C#N)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1.
What is the InChIKey of 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile?
The InChIKey is GMSCXHNSEHPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O2S/c1-12-6-19(33-32-12)29-24-20(13-4-5-13)22(14-10-28-34(2)11-14)30-23(31-24)16(9-27)21-17(25)7-15(8-18(21)26)37(3,35)36/h6-8,10-11,13,16H,4-5H2,1-3H3,(H2,29,30,31,32,33).
What are the key properties of 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile?
2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile has a molecular weight of 524.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-(2,6-difluoro-4-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 169155674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).