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

C23H24F2N8O2S — CID 169155658

IUPAC5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)cn3)c2C2CC2)n[nH]1
InChIInChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyPOKVQQVLRJLUAK-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.98
Rot. Bonds7

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

5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 169155658) has the molecular formula C23H24F2N8O2S and a molecular weight of 514.56 g/mol. Its IUPAC name is 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID169155658
Molecular FormulaC23H24F2N8O2S
Molecular Weight514.56 g/mol
Exact Mass514.17
IUPAC Name5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)cn3)c2C2CC2)n[nH]1
InChIInChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyPOKVQQVLRJLUAK-UHFFFAOYSA-N
XLogP3.98
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224766
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3-methylsulfonylphenyl)pyrimidin-4-amine
CID 70695925
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine
CID 155511395
3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
CID 155516368
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
CID 155528115
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
CID 155547977
(1-Ethyl-1H-pyrazol-4-yl)-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 59199051
US11046680, Example 231.0
CID 134541971
US11052091, Example 3
CID 135174492
US11052091, Example 1
CID 135174508
US11052091, Example 2-2
CID 142384443
US11052091, Example 5-3
CID 142384449

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 169155658) is 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-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-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)cn3)c2C2CC2)n[nH]1.
What is the InChIKey of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is POKVQQVLRJLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 514.56 g/mol, XLogP of 3.98, 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-methylimidazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 169155658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).