2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol

C25H27F2N9O3S — CID 167425631

IUPAC2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCCC4O)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H27F2N9O3S/c26-25(27)35-10-8-18(34-35)17-13-29-23(11-20(17)31-19-3-1-2-4-21(19)37)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)16-5-6-16/h7-14,16,19,21,25,37H,1-6H2,(H2,28,29,31,32,33)
InChIKeyYPWYRDXOMFEKBZ-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.79
Rot. Bonds9

About 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol

2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167425631) has the molecular formula C25H27F2N9O3S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167425631
Molecular FormulaC25H27F2N9O3S
Molecular Weight571.61 g/mol
Exact Mass571.19
IUPAC Name2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCCC4O)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H27F2N9O3S/c26-25(27)35-10-8-18(34-35)17-13-29-23(11-20(17)31-19-3-1-2-4-21(19)37)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)16-5-6-16/h7-14,16,19,21,25,37H,1-6H2,(H2,28,29,31,32,33)
InChIKeyYPWYRDXOMFEKBZ-UHFFFAOYSA-N
XLogP3.79
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167425631) is 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCCC4O)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is YPWYRDXOMFEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O3S/c26-25(27)35-10-8-18(34-35)17-13-29-23(11-20(17)31-19-3-1-2-4-21(19)37)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)16-5-6-16/h7-14,16,19,21,25,37H,1-6H2,(H2,28,29,31,32,33).
What are the key properties of 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 571.61 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167425631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).