4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C29H35N9O4S — CID 167426278

IUPAC4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(C(C)(C)O)cn2)CC1
InChIInChI=1S/C29H35N9O4S/c1-28(2,39)24-16-31-23(15-32-24)21-14-33-26(12-22(21)35-19-6-9-29(3,40)10-7-19)36-25-8-11-30-27(37-25)18-13-34-38(17-18)43(41,42)20-4-5-20/h8,11-17,19-20,39-40H,4-7,9-10H2,1-3H3,(H2,30,33,35,36,37)
InChIKeyFOPAFIKBKIXAKT-UHFFFAOYSA-N
MW605.73 g/mol
LogP3.61
Rot. Bonds9

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426278) has the molecular formula C29H35N9O4S and a molecular weight of 605.73 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167426278
Molecular FormulaC29H35N9O4S
Molecular Weight605.73 g/mol
Exact Mass605.25
IUPAC Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(C(C)(C)O)cn2)CC1
InChIInChI=1S/C29H35N9O4S/c1-28(2,39)24-16-31-23(15-32-24)21-14-33-26(12-22(21)35-19-6-9-29(3,40)10-7-19)36-25-8-11-30-27(37-25)18-13-34-38(17-18)43(41,42)20-4-5-20/h8,11-17,19-20,39-40H,4-7,9-10H2,1-3H3,(H2,30,33,35,36,37)
InChIKeyFOPAFIKBKIXAKT-UHFFFAOYSA-N
XLogP3.61
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426278) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(C(C)(C)O)cn2)CC1.
What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is FOPAFIKBKIXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4S/c1-28(2,39)24-16-31-23(15-32-24)21-14-33-26(12-22(21)35-19-6-9-29(3,40)10-7-19)36-25-8-11-30-27(37-25)18-13-34-38(17-18)43(41,42)20-4-5-20/h8,11-17,19-20,39-40H,4-7,9-10H2,1-3H3,(H2,30,33,35,36,37).
What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 605.73 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).