8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C25H22F3N5O2 — CID 139551884

IUPAC8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(N4CCC4)cc3)c2=O)cc1
InChIInChI=1S/C25H22F3N5O2/c1-35-20-9-7-19(8-10-20)33-14-17-13-29-24(30-15-25(26,27)28)31-22(17)21(23(33)34)16-3-5-18(6-4-16)32-11-2-12-32/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,31)
InChIKeyQEKRBNVWOPMPEL-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.64
Rot. Bonds6

About 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139551884) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139551884
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(N4CCC4)cc3)c2=O)cc1
InChIInChI=1S/C25H22F3N5O2/c1-35-20-9-7-19(8-10-20)33-14-17-13-29-24(30-15-25(26,27)28)31-22(17)21(23(33)34)16-3-5-18(6-4-16)32-11-2-12-32/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,31)
InChIKeyQEKRBNVWOPMPEL-UHFFFAOYSA-N
XLogP4.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139551884) is 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is COc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(N4CCC4)cc3)c2=O)cc1.
What is the InChIKey of 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QEKRBNVWOPMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-35-20-9-7-19(8-10-20)33-14-17-13-29-24(30-15-25(26,27)28)31-22(17)21(23(33)34)16-3-5-18(6-4-16)32-11-2-12-32/h3-10,13-14H,2,11-12,15H2,1H3,(H,30,31).
What are the key properties of 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?
8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 481.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(azetidin-1-yl)phenyl]-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139551884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).