2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C25H20F4N4O3 — CID 162581781

IUPAC2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=Cc1ccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C25H20F4N4O3/c1-2-14-3-4-15(11-20(14)26)22-19-9-10-21(36)33(18-7-5-16(6-8-18)25(27,28)29)23(19)32-24(31-22)30-17(12-34)13-35/h2-11,17,34-35H,1,12-13H2,(H,30,31,32)
InChIKeyZRYLWOXOTSYLLR-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.01
Rot. Bonds7

About 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162581781) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID162581781
Molecular FormulaC25H20F4N4O3
Molecular Weight500.45 g/mol
Exact Mass500.15
IUPAC Name2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=Cc1ccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C25H20F4N4O3/c1-2-14-3-4-15(11-20(14)26)22-19-9-10-21(36)33(18-7-5-16(6-8-18)25(27,28)29)23(19)32-24(31-22)30-17(12-34)13-35/h2-11,17,34-35H,1,12-13H2,(H,30,31,32)
InChIKeyZRYLWOXOTSYLLR-UHFFFAOYSA-N
XLogP4.01
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 162581781) is 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is C=Cc1ccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZRYLWOXOTSYLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-2-14-3-4-15(11-20(14)26)22-19-9-10-21(36)33(18-7-5-16(6-8-18)25(27,28)29)23(19)32-24(31-22)30-17(12-34)13-35/h2-11,17,34-35H,1,12-13H2,(H,30,31,32).
What are the key properties of 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 500.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-ylamino)-4-(4-ethenyl-3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162581781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).