3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

C28H26F4N6O3 — CID 66686129

IUPAC3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F4N6O3/c1-17(19-3-5-20(6-4-19)28(30,31)32)34-27-35-24-8-9-36(25(39)21-7-2-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-10-12-41-13-11-37/h2-7,14,17H,8-13,16H2,1H3,(H,34,35)
InChIKeyQMRFFEZAPIUDEJ-UHFFFAOYSA-N
MW570.55 g/mol
LogP3.61
Rot. Bonds5

About 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (PubChem CID 66686129) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
PubChem CID66686129
Molecular FormulaC28H26F4N6O3
Molecular Weight570.55 g/mol
Exact Mass570.20
IUPAC Name3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
SMILESCC(Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F4N6O3/c1-17(19-3-5-20(6-4-19)28(30,31)32)34-27-35-24-8-9-36(25(39)21-7-2-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-10-12-41-13-11-37/h2-7,14,17H,8-13,16H2,1H3,(H,34,35)
InChIKeyQMRFFEZAPIUDEJ-UHFFFAOYSA-N
XLogP3.61
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (CID 66686129) is 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is CC(Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
The InChIKey is QMRFFEZAPIUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-17(19-3-5-20(6-4-19)28(30,31)32)34-27-35-24-8-9-36(25(39)21-7-2-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-10-12-41-13-11-37/h2-7,14,17H,8-13,16H2,1H3,(H,34,35).
What are the key properties of 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?
3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile has a molecular weight of 570.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-morpholin-4-yl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is sourced from PubChem (CID 66686129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).