2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine

C27H31F3N10O2S — CID 167425713

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCCF)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H31F3N10O2S/c28-8-10-31-18-2-1-3-19(12-18)35-23-13-25(33-15-21(23)22-7-11-39(38-22)27(29)30)36-24-6-9-32-26(37-24)17-14-34-40(16-17)43(41,42)20-4-5-20/h6-7,9,11,13-16,18-20,27,31H,1-5,8,10,12H2,(H2,32,33,35,36,37)
InChIKeyYLGDEUQOJGXCQW-UHFFFAOYSA-N
MW616.67 g/mol
LogP4.36
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine (PubChem CID 167425713) has the molecular formula C27H31F3N10O2S and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine
PubChem CID167425713
Molecular FormulaC27H31F3N10O2S
Molecular Weight616.67 g/mol
Exact Mass616.23
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCCF)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H31F3N10O2S/c28-8-10-31-18-2-1-3-19(12-18)35-23-13-25(33-15-21(23)22-7-11-39(38-22)27(29)30)36-24-6-9-32-26(37-24)17-14-34-40(16-17)43(41,42)20-4-5-20/h6-7,9,11,13-16,18-20,27,31H,1-5,8,10,12H2,(H2,32,33,35,36,37)
InChIKeyYLGDEUQOJGXCQW-UHFFFAOYSA-N
XLogP4.36
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine (CID 167425713) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCCF)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine?
The InChIKey is YLGDEUQOJGXCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N10O2S/c28-8-10-31-18-2-1-3-19(12-18)35-23-13-25(33-15-21(23)22-7-11-39(38-22)27(29)30)36-24-6-9-32-26(37-24)17-14-34-40(16-17)43(41,42)20-4-5-20/h6-7,9,11,13-16,18-20,27,31H,1-5,8,10,12H2,(H2,32,33,35,36,37).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine has a molecular weight of 616.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[3-(2-fluoroethylamino)cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 167425713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).