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

C26H34N8O2 — CID 71819134

IUPAC2-[1-[[2-(1H-indazol-4-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(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C26H34N8O2/c1-26(2,35)17-7-9-33(10-8-17)16-21-28-22-24(32(21)3)29-23(30-25(22)34-11-13-36-14-12-34)18-5-4-6-20-19(18)15-27-31-20/h4-6,15,17,35H,7-14,16H2,1-3H3,(H,27,31)
InChIKeyYEDVUXCWDIADJS-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.73
Rot. Bonds5

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

2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 71819134) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID71819134
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name2-[1-[[2-(1H-indazol-4-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(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C26H34N8O2/c1-26(2,35)17-7-9-33(10-8-17)16-21-28-22-24(32(21)3)29-23(30-25(22)34-11-13-36-14-12-34)18-5-4-6-20-19(18)15-27-31-20/h4-6,15,17,35H,7-14,16H2,1-3H3,(H,27,31)
InChIKeyYEDVUXCWDIADJS-UHFFFAOYSA-N
XLogP2.73
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 71819134) is 2-[1-[[2-(1H-indazol-4-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-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(1H-indazol-4-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(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is YEDVUXCWDIADJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-26(2,35)17-7-9-33(10-8-17)16-21-28-22-24(32(21)3)29-23(30-25(22)34-11-13-36-14-12-34)18-5-4-6-20-19(18)15-27-31-20/h4-6,15,17,35H,7-14,16H2,1-3H3,(H,27,31).
What are the key properties of 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 490.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(1H-indazol-4-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 71819134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).