2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C27H36N8O3 — CID 59606116

IUPAC2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCOc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12
InChIInChI=1S/C27H36N8O3/c1-27(2,36)18-9-11-33(12-10-18)17-21-28-22-23(32(21)3)29-26(30-24(22)34-13-15-38-16-14-34)35-20-8-6-5-7-19(20)25(31-35)37-4/h5-8,18,36H,9-17H2,1-4H3
InChIKeyRWPQUJMSLQIARS-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.53
Rot. Bonds6

About 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59606116) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59606116
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCOc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12
InChIInChI=1S/C27H36N8O3/c1-27(2,36)18-9-11-33(12-10-18)17-21-28-22-23(32(21)3)29-26(30-24(22)34-13-15-38-16-14-34)35-20-8-6-5-7-19(20)25(31-35)37-4/h5-8,18,36H,9-17H2,1-4H3
InChIKeyRWPQUJMSLQIARS-UHFFFAOYSA-N
XLogP2.53
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59606116) is 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is COc1nn(-c2nc(N3CCOCC3)c3nc(CN4CCC(C(C)(C)O)CC4)n(C)c3n2)c2ccccc12.
What is the InChIKey of 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is RWPQUJMSLQIARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-27(2,36)18-9-11-33(12-10-18)17-21-28-22-23(32(21)3)29-26(30-24(22)34-13-15-38-16-14-34)35-20-8-6-5-7-19(20)25(31-35)37-4/h5-8,18,36H,9-17H2,1-4H3.
What are the key properties of 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 520.64 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-methoxyindazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59606116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).