2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol

C28H39N9O — CID 170164195

About 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol

2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 170164195) has the molecular formula C28H39N9O and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 170164195
• Molecular Formula: C28H39N9O
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.33
• IUPAC Name: 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol
• SMILES: CCCN1CCN(c2nc(NCc3ccccc3-n3ccc(C(C)(C)O)n3)c3ncn(C(C)C)c3n2)CC1
• InChI: InChI=1S/C28H39N9O/c1-6-12-34-14-16-35(17-15-34)27-31-25(24-26(32-27)36(19-30-24)20(2)3)29-18-21-9-7-8-10-22(21)37-13-11-23(33-37)28(4,5)38/h7-11,13,19-20,38H,6,12,14-18H2,1-5H3,(H,29,31,32)
• InChIKey: DCROVHBHKSBVON-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol (CID 170164195) is 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol is CCCN1CCN(c2nc(NCc3ccccc3-n3ccc(C(C)(C)O)n3)c3ncn(C(C)C)c3n2)CC1.

What is the InChIKey of 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol?

The InChIKey is DCROVHBHKSBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O/c1-6-12-34-14-16-35(17-15-34)27-31-25(24-26(32-27)36(19-30-24)20(2)3)29-18-21-9-7-8-10-22(21)37-13-11-23(33-37)28(4,5)38/h7-11,13,19-20,38H,6,12,14-18H2,1-5H3,(H,29,31,32).

What are the key properties of 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol?

2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 517.68 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 170164195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).