6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C24H25F3N4O — CID 138750602

IUPAC6-(1-bicyclo[2.2.1]heptanyl)-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(C34CCC(CC3)C4)c(=O)cc2n1
InChIInChI=1S/C24H25F3N4O/c1-14(17-4-3-5-18(10-17)24(25,26)27)28-22-19-13-31(23-8-6-16(12-23)7-9-23)21(32)11-20(19)29-15(2)30-22/h3-5,10-11,13-14,16H,6-9,12H2,1-2H3,(H,28,29,30)/t14-,16?,23?/m1/s1
InChIKeyPDSRJRWWJSNRKZ-OIYNJGKWSA-N
MW442.49 g/mol
LogP5.58
Rot. Bonds4

About 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750602) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750602
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name6-(1-bicyclo[2.2.1]heptanyl)-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(C34CCC(CC3)C4)c(=O)cc2n1
InChIInChI=1S/C24H25F3N4O/c1-14(17-4-3-5-18(10-17)24(25,26)27)28-22-19-13-31(23-8-6-16(12-23)7-9-23)21(32)11-20(19)29-15(2)30-22/h3-5,10-11,13-14,16H,6-9,12H2,1-2H3,(H,28,29,30)/t14-,16?,23?/m1/s1
InChIKeyPDSRJRWWJSNRKZ-OIYNJGKWSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-61
CID 138750556
US10829487, Example I-19
CID 138750523
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750602) is 6-(1-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[2.2.1]heptanyl)-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(C34CCC(CC3)C4)c(=O)cc2n1.
What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PDSRJRWWJSNRKZ-OIYNJGKWSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-14(17-4-3-5-18(10-17)24(25,26)27)28-22-19-13-31(23-8-6-16(12-23)7-9-23)21(32)11-20(19)29-15(2)30-22/h3-5,10-11,13-14,16H,6-9,12H2,1-2H3,(H,28,29,30)/t14-,16?,23?/m1/s1.
What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 442.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.1]heptanyl)-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).