2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C29H40N8O2 — CID 59605264

IUPAC2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C29H40N8O2/c1-19(2)25-30-21-8-6-7-9-22(21)37(25)28-32-26-24(27(33-28)36-14-16-39-17-15-36)31-23(34(26)5)18-35-12-10-20(11-13-35)29(3,4)38/h6-9,19-20,38H,10-18H2,1-5H3
InChIKeyPLYQHZOHGCYECW-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.65
Rot. Bonds6

About 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605264) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605264
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIInChI=1S/C29H40N8O2/c1-19(2)25-30-21-8-6-7-9-22(21)37(25)28-32-26-24(27(33-28)36-14-16-39-17-15-36)31-23(34(26)5)18-35-12-10-20(11-13-35)29(3,4)38/h6-9,19-20,38H,10-18H2,1-5H3
InChIKeyPLYQHZOHGCYECW-UHFFFAOYSA-N
XLogP3.65
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605264) is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1.
What is the InChIKey of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is PLYQHZOHGCYECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-19(2)25-30-21-8-6-7-9-22(21)37(25)28-32-26-24(27(33-28)36-14-16-39-17-15-36)31-23(34(26)5)18-35-12-10-20(11-13-35)29(3,4)38/h6-9,19-20,38H,10-18H2,1-5H3.
What are the key properties of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 532.69 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).