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

C20H24F2N6O2 — CID 166760573

IUPAC5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H24F2N6O2/c1-12-10-26(11-13(2)30-12)17-16(14-6-4-3-5-7-14)24-19(23)28-18(17)25-27(20(28)29)9-8-15(21)22/h3-7,12-13,15H,8-11H2,1-2H3,(H2,23,24)/t12-,13+
InChIKeyKTEUQRPEFHJWKI-BETUJISGSA-N
MW418.45 g/mol
LogP2.41
Rot. Bonds5

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

5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760573) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760573
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H24F2N6O2/c1-12-10-26(11-13(2)30-12)17-16(14-6-4-3-5-7-14)24-19(23)28-18(17)25-27(20(28)29)9-8-15(21)22/h3-7,12-13,15H,8-11H2,1-2H3,(H2,23,24)/t12-,13+
InChIKeyKTEUQRPEFHJWKI-BETUJISGSA-N
XLogP2.41
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760573) is 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(CCC(F)F)nc23)C[C@H](C)O1.
What is the InChIKey of 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KTEUQRPEFHJWKI-BETUJISGSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-12-10-26(11-13(2)30-12)17-16(14-6-4-3-5-7-14)24-19(23)28-18(17)25-27(20(28)29)9-8-15(21)22/h3-7,12-13,15H,8-11H2,1-2H3,(H2,23,24)/t12-,13+.
What are the key properties of 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 418.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,3-difluoropropyl)-8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).