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

C26H31N9O3S — CID 167426066

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426066) has the molecular formula C26H31N9O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-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-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167426066
• Molecular Formula: C26H31N9O3S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(C)(O)CC2)n1
• InChI: InChI=1S/C26H31N9O3S/c1-26(36)9-5-18(6-10-26)30-22-13-24(28-15-20(22)21-8-12-34(2)33-21)31-23-7-11-27-25(32-23)17-14-29-35(16-17)39(37,38)19-3-4-19/h7-8,11-16,18-19,36H,3-6,9-10H2,1-2H3,(H2,27,28,30,31,32)
• InChIKey: QQWJOQGJRYGGHQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-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-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426066) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(C)(O)CC2)n1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is QQWJOQGJRYGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3S/c1-26(36)9-5-18(6-10-26)30-22-13-24(28-15-20(22)21-8-12-34(2)33-21)31-23-7-11-27-25(32-23)17-14-29-35(16-17)39(37,38)19-3-4-19/h7-8,11-16,18-19,36H,3-6,9-10H2,1-2H3,(H2,27,28,30,31,32).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 549.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).