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

C28H33F2N9O3S — CID 167425647

IUPAC2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)c3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C28H33F2N9O3S/c1-28(2,40)18-3-5-19(6-4-18)34-25-22(23-10-12-38(37-23)26(29)30)15-32-27(36-25)35-20-9-11-31-24(13-20)17-14-33-39(16-17)43(41,42)21-7-8-21/h9-16,18-19,21,26,40H,3-8H2,1-2H3,(H2,31,32,34,35,36)
InChIKeyQOVODAFVYRGXDK-UHFFFAOYSA-N
MW613.70 g/mol
LogP4.82
Rot. Bonds10

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

2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 167425647) has the molecular formula C28H33F2N9O3S and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol
PubChem CID167425647
Molecular FormulaC28H33F2N9O3S
Molecular Weight613.70 g/mol
Exact Mass613.24
IUPAC Name2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)c3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C28H33F2N9O3S/c1-28(2,40)18-3-5-19(6-4-18)34-25-22(23-10-12-38(37-23)26(29)30)15-32-27(36-25)35-20-9-11-31-24(13-20)17-14-33-39(16-17)43(41,42)21-7-8-21/h9-16,18-19,21,26,40H,3-8H2,1-2H3,(H2,31,32,34,35,36)
InChIKeyQOVODAFVYRGXDK-UHFFFAOYSA-N
XLogP4.82
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol (CID 167425647) is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2nc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)c3)ncc2-c2ccn(C(F)F)n2)CC1.
What is the InChIKey of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is QOVODAFVYRGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N9O3S/c1-28(2,40)18-3-5-19(6-4-18)34-25-22(23-10-12-38(37-23)26(29)30)15-32-27(36-25)35-20-9-11-31-24(13-20)17-14-33-39(16-17)43(41,42)21-7-8-21/h9-16,18-19,21,26,40H,3-8H2,1-2H3,(H2,31,32,34,35,36).
What are the key properties of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 613.70 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)-4-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 167425647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).