4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C31H39N11O3S — CID 167426521

IUPAC4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCN1CCN(c2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(C)(O)CC3)nn2)CC1
InChIInChI=1S/C31H39N11O3S/c1-31(43)10-7-22(8-11-31)35-26-17-28(33-19-24(26)25-5-6-29(39-38-25)41-15-13-40(2)14-16-41)36-27-9-12-32-30(37-27)21-18-34-42(20-21)46(44,45)23-3-4-23/h5-6,9,12,17-20,22-23,43H,3-4,7-8,10-11,13-16H2,1-2H3,(H2,32,33,35,36,37)
InChIKeyATBYIBHTYNHOLK-UHFFFAOYSA-N
MW645.79 g/mol
LogP3.13
Rot. Bonds9

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426521) has the molecular formula C31H39N11O3S and a molecular weight of 645.79 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167426521
Molecular FormulaC31H39N11O3S
Molecular Weight645.79 g/mol
Exact Mass645.30
IUPAC Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCN1CCN(c2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(C)(O)CC3)nn2)CC1
InChIInChI=1S/C31H39N11O3S/c1-31(43)10-7-22(8-11-31)35-26-17-28(33-19-24(26)25-5-6-29(39-38-25)41-15-13-40(2)14-16-41)36-27-9-12-32-30(37-27)21-18-34-42(20-21)46(44,45)23-3-4-23/h5-6,9,12,17-20,22-23,43H,3-4,7-8,10-11,13-16H2,1-2H3,(H2,32,33,35,36,37)
InChIKeyATBYIBHTYNHOLK-UHFFFAOYSA-N
XLogP3.13
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(3,3-difluoroazetidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426536
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426066
[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4,4-difluoropiperidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426425
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
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426295
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone
CID 175860140
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[5-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426239
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
CID 167426266
[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425600
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
CID 167426449
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425735
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol
CID 167425718

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426521) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-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-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CN1CCN(c2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(C)(O)CC3)nn2)CC1.
What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is ATBYIBHTYNHOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N11O3S/c1-31(43)10-7-22(8-11-31)35-26-17-28(33-19-24(26)25-5-6-29(39-38-25)41-15-13-40(2)14-16-41)36-27-9-12-32-30(37-27)21-18-34-42(20-21)46(44,45)23-3-4-23/h5-6,9,12,17-20,22-23,43H,3-4,7-8,10-11,13-16H2,1-2H3,(H2,32,33,35,36,37).
What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 645.79 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).