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

C30H38N10O4S — CID 167426239

About 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

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 (PubChem CID 167426239) has the molecular formula C30H38N10O4S and a molecular weight of 634.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167426239
• Molecular Formula: C30H38N10O4S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.28
• IUPAC Name: 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
• SMILES: CN(C)CCOc1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(C)(O)CC2)cn1
• InChI: InChI=1S/C30H38N10O4S/c1-30(41)9-6-21(7-10-30)36-24-14-27(33-16-23(24)25-17-34-28(18-32-25)44-13-12-39(2)3)37-26-8-11-31-29(38-26)20-15-35-40(19-20)45(42,43)22-4-5-22/h8,11,14-19,21-22,41H,4-7,9-10,12-13H2,1-3H3,(H2,31,33,36,37,38)
• InChIKey: NLXFUDFNWPZIOE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	3.32
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-[5-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426239) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)CCOc1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(C)(O)CC2)cn1.

What is the InChIKey of 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?

The InChIKey is NLXFUDFNWPZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O4S/c1-30(41)9-6-21(7-10-30)36-24-14-27(33-16-23(24)25-17-34-28(18-32-25)44-13-12-39(2)3)37-26-8-11-31-29(38-26)20-15-35-40(19-20)45(42,43)22-4-5-22/h8,11,14-19,21-22,41H,4-7,9-10,12-13H2,1-3H3,(H2,31,33,36,37,38).

What are the key properties of 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?

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 has a molecular weight of 634.77 g/mol, XLogP of 3.32, 12 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-[5-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).