6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H39N7O2 — CID 155451847

About 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155451847) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155451847
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)CC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C31H39N7O2/c1-6-19-37-29(39)25-20-32-30(35-28(25)38(37)27-10-8-9-26(34-27)31(3,4)40)33-23-15-11-21(12-16-23)22-13-17-24(18-14-22)36(5)7-2/h6,8-12,15-16,20,22,24,40H,1,7,13-14,17-19H2,2-5H3,(H,32,33,35)
• InChIKey: AIGDTGGUKXNISV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 155451847) is 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(N(C)CC)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is AIGDTGGUKXNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-6-19-37-29(39)25-20-32-30(35-28(25)38(37)27-10-8-9-26(34-27)31(3,4)40)33-23-15-11-21(12-16-23)22-13-17-24(18-14-22)36(5)7-2/h6,8-12,15-16,20,22,24,40H,1,7,13-14,17-19H2,2-5H3,(H,32,33,35).

What are the key properties of 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 541.70 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155451847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).