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

C26H31N9O5S2 — CID 167425735

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167425735) has the molecular formula C26H31N9O5S2 and a molecular weight of 613.73 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 167425735
• Molecular Formula: C26H31N9O5S2
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.19
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-n2ccc(S(C)(=O)=O)n2)CC1
• InChI: InChI=1S/C26H31N9O5S2/c1-26(36)9-5-18(6-10-26)30-20-13-23(28-15-21(20)34-12-8-24(33-34)41(2,37)38)31-22-7-11-27-25(32-22)17-14-29-35(16-17)42(39,40)19-3-4-19/h7-8,11-16,18-19,36H,3-6,9-10H2,1-2H3,(H2,27,28,30,31,32)
• InChIKey: FUXTTWIYMQWGGO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 186.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 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) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-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-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-n2ccc(S(C)(=O)=O)n2)CC1.

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

The InChIKey is FUXTTWIYMQWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O5S2/c1-26(36)9-5-18(6-10-26)30-20-13-23(28-15-21(20)34-12-8-24(33-34)41(2,37)38)31-22-7-11-27-25(32-22)17-14-29-35(16-17)42(39,40)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-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 613.73 g/mol, XLogP of 2.51, 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-(3-methylsulfonylpyrazol-1-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).