5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H25FN6O2 — CID 166760507

IUPAC5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCCF)nc23)C[C@H](C)O1
InChIInChI=1S/C20H25FN6O2/c1-13-11-25(12-14(2)29-13)17-16(15-7-4-3-5-8-15)23-19(22)27-18(17)24-26(20(27)28)10-6-9-21/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,22,23)/t13-,14+
InChIKeyNCVJVPVNGIRXBX-OKILXGFUSA-N
MW400.46 g/mol
LogP2.11
Rot. Bonds5

About 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760507) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760507
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCCF)nc23)C[C@H](C)O1
InChIInChI=1S/C20H25FN6O2/c1-13-11-25(12-14(2)29-13)17-16(15-7-4-3-5-8-15)23-19(22)27-18(17)24-26(20(27)28)10-6-9-21/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,22,23)/t13-,14+
InChIKeyNCVJVPVNGIRXBX-OKILXGFUSA-N
XLogP2.11
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760507) is 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCCF)nc23)C[C@H](C)O1.
What is the InChIKey of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NCVJVPVNGIRXBX-OKILXGFUSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-13-11-25(12-14(2)29-13)17-16(15-7-4-3-5-8-15)23-19(22)27-18(17)24-26(20(27)28)10-6-9-21/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H2,22,23)/t13-,14+.
What are the key properties of 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 400.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).