cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone

C26H31N7O4S — CID 175860140

About cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone (PubChem CID 175860140) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone
• PubChem CID: 175860140
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone
• SMILES: CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C(=O)C2CC2)CC1
• InChI: InChI=1S/C26H31N7O4S/c1-26(35)9-6-18(7-10-26)30-21-12-23(28-14-20(21)24(34)16-2-3-16)31-22-8-11-27-25(32-22)17-13-29-33(15-17)38(36,37)19-4-5-19/h8,11-16,18-19,35H,2-7,9-10H2,1H3,(H2,27,28,30,31,32)
• InChIKey: ARWKVKFVEQCMSF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone?

The IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone (CID 175860140) is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone.

What is the SMILES notation for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone?

The canonical SMILES for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone is CC1(O)CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C(=O)C2CC2)CC1.

What is the InChIKey of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone?

The InChIKey is ARWKVKFVEQCMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-26(35)9-6-18(7-10-26)30-21-12-23(28-14-20(21)24(34)16-2-3-16)31-22-8-11-27-25(32-22)17-13-29-33(15-17)38(36,37)19-4-5-19/h8,11-16,18-19,35H,2-7,9-10H2,1H3,(H2,27,28,30,31,32).

What are the key properties of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone?

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone has a molecular weight of 537.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 175860140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).