[4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C30H34N8O3 — CID 24762168

About [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762168) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 24762168
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
• SMILES: NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc5c(c4)OCO5)c3n2)CC1
• InChI: InChI=1S/C30H34N8O3/c31-20-6-10-22(11-7-20)34-30-35-27(33-21-8-4-19(5-9-21)29(39)37-14-2-1-3-15-37)26-28(36-30)38(17-32-26)23-12-13-24-25(16-23)41-18-40-24/h4-5,8-9,12-13,16-17,20,22H,1-3,6-7,10-11,14-15,18,31H2,(H2,33,34,35,36)
• InChIKey: ITNKBCGJSHHANR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762168) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc5c(c4)OCO5)c3n2)CC1.

What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?

The InChIKey is ITNKBCGJSHHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c31-20-6-10-22(11-7-20)34-30-35-27(33-21-8-4-19(5-9-21)29(39)37-14-2-1-3-15-37)26-28(36-30)38(17-32-26)23-12-13-24-25(16-23)41-18-40-24/h4-5,8-9,12-13,16-17,20,22H,1-3,6-7,10-11,14-15,18,31H2,(H2,33,34,35,36).

What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?

[4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 554.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-(1,3-benzodioxol-5-yl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).