2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol

C28H34FN6O2+ — CID 78225483

IUPAC2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol
SMILESCC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3/p+1
InChIKeyONEJEIKQLAZPNN-UHFFFAOYSA-O
MW505.62 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol

2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol (PubChem CID 78225483) has the molecular formula C28H34FN6O2+ and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol
PubChem CID78225483
Molecular FormulaC28H34FN6O2+
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol
SMILESCC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3/p+1
InChIKeyONEJEIKQLAZPNN-UHFFFAOYSA-O
XLogP2.71
TPSA91.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol (CID 78225483) is 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol is CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1.
What is the InChIKey of 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol?
The InChIKey is ONEJEIKQLAZPNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3/p+1.
What are the key properties of 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol?
2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol has a molecular weight of 505.62 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol is sourced from PubChem (CID 78225483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).