3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile

C19H16F2N6O2 — CID 3235457

IUPAC3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIInChI=1S/C19H16F2N6O2/c20-13-8-12(9-14(21)10-13)16-18(28)27(3-1-2-22)17-15(24-16)11-23-19(25-17)26-4-6-29-7-5-26/h8-11H,1,3-7H2
InChIKeyFTJFWZDKQOSTRJ-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.88
Rot. Bonds4

About 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile

3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3235457) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile
PubChem CID3235457
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIInChI=1S/C19H16F2N6O2/c20-13-8-12(9-14(21)10-13)16-18(28)27(3-1-2-22)17-15(24-16)11-23-19(25-17)26-4-6-29-7-5-26/h8-11H,1,3-7H2
InChIKeyFTJFWZDKQOSTRJ-UHFFFAOYSA-N
XLogP1.88
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile (CID 3235457) is 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile is N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21.
What is the InChIKey of 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is FTJFWZDKQOSTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c20-13-8-12(9-14(21)10-13)16-18(28)27(3-1-2-22)17-15(24-16)11-23-19(25-17)26-4-6-29-7-5-26/h8-11H,1,3-7H2.
What are the key properties of 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile?
3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 398.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-difluorophenyl)-2-morpholin-4-yl-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3235457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).