6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C24H26F3N5O — CID 138750798

IUPAC6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C34CCN(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C24H26F3N5O/c1-15(17-4-3-5-18(12-17)24(25,26)27)28-22-19-14-32(21(33)13-20(19)29-16(2)30-22)23-6-9-31(10-7-23)11-8-23/h3-5,12-15H,6-11H2,1-2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyKPCHQBHOEVTDBB-OAHLLOKOSA-N
MW457.50 g/mol
LogP4.49
Rot. Bonds4

About 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750798) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750798
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C34CCN(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C24H26F3N5O/c1-15(17-4-3-5-18(12-17)24(25,26)27)28-22-19-14-32(21(33)13-20(19)29-16(2)30-22)23-6-9-31(10-7-23)11-8-23/h3-5,12-15H,6-11H2,1-2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyKPCHQBHOEVTDBB-OAHLLOKOSA-N
XLogP4.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750798) is 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C34CCN(CC3)CC4)c(=O)cc2n1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is KPCHQBHOEVTDBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-15(17-4-3-5-18(12-17)24(25,26)27)28-22-19-14-32(21(33)13-20(19)29-16(2)30-22)23-6-9-31(10-7-23)11-8-23/h3-5,12-15H,6-11H2,1-2H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 457.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).