2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C28H36N8O2 — CID 59605453

IUPAC2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c(N)nccc34)nc21
InChIInChI=1S/C28H36N8O2/c1-28(2,37)18-8-11-35(12-9-18)17-22-31-23-26(34(22)3)32-25(33-27(23)36-13-15-38-16-14-36)21-6-4-5-20-19(21)7-10-30-24(20)29/h4-7,10,18,37H,8-9,11-17H2,1-3H3,(H2,29,30)
InChIKeyDZXVQLIFTHPQRM-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.98
Rot. Bonds5

About 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605453) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID59605453
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c(N)nccc34)nc21
InChIInChI=1S/C28H36N8O2/c1-28(2,37)18-8-11-35(12-9-18)17-22-31-23-26(34(22)3)32-25(33-27(23)36-13-15-38-16-14-36)21-6-4-5-20-19(21)7-10-30-24(20)29/h4-7,10,18,37H,8-9,11-17H2,1-3H3,(H2,29,30)
InChIKeyDZXVQLIFTHPQRM-UHFFFAOYSA-N
XLogP2.98
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605453) is 2-[1-[[2-(1-aminoisoquinolin-5-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-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c(N)nccc34)nc21.
What is the InChIKey of 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is DZXVQLIFTHPQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-28(2,37)18-8-11-35(12-9-18)17-22-31-23-26(34(22)3)32-25(33-27(23)36-13-15-38-16-14-36)21-6-4-5-20-19(21)7-10-30-24(20)29/h4-7,10,18,37H,8-9,11-17H2,1-3H3,(H2,29,30).
What are the key properties of 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 516.65 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(1-aminoisoquinolin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).