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

C29H32F2N10O3S — CID 167426536

About 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

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 (PubChem CID 167426536) has the molecular formula C29H32F2N10O3S and a molecular weight of 638.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167426536
• Molecular Formula: C29H32F2N10O3S
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.23
• IUPAC Name: 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
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(N3CC(F)(F)C3)nn2)CC1
• InChI: InChI=1S/C29H32F2N10O3S/c1-28(42)9-6-19(7-10-28)35-23-12-25(33-14-21(23)22-4-5-26(39-38-22)40-16-29(30,31)17-40)36-24-8-11-32-27(37-24)18-13-34-41(15-18)45(43,44)20-2-3-20/h4-5,8,11-15,19-20,42H,2-3,6-7,9-10,16-17H2,1H3,(H2,32,33,35,36,37)
• InChIKey: DMQLMNUFELJDFZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 163.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(N3CC(F)(F)C3)nn2)CC1.

What is the InChIKey of 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?

The InChIKey is DMQLMNUFELJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N10O3S/c1-28(42)9-6-19(7-10-28)35-23-12-25(33-14-21(23)22-4-5-26(39-38-22)40-16-29(30,31)17-40)36-24-8-11-32-27(37-24)18-13-34-41(15-18)45(43,44)20-2-3-20/h4-5,8,11-15,19-20,42H,2-3,6-7,9-10,16-17H2,1H3,(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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 638.71 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 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-[6-(3,3-difluoroazetidin-1-yl)pyridazin-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).