6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H27F3N4O — CID 138750605

IUPAC6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C25H27F3N4O/c1-14(17-4-3-5-18(22(17)26)23(27)28)29-24-19-13-32(21(33)12-20(19)30-15(2)31-24)25-9-6-16(7-10-25)8-11-25/h3-5,12-14,16,23H,6-11H2,1-2H3,(H,29,30,31)/t14-,16?,25?/m1/s1
InChIKeyRNHIVUSKTFSCIP-ADLCRFSISA-N
MW456.51 g/mol
LogP6.03
Rot. Bonds5

About 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750605) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750605
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C25H27F3N4O/c1-14(17-4-3-5-18(22(17)26)23(27)28)29-24-19-13-32(21(33)12-20(19)30-15(2)31-24)25-9-6-16(7-10-25)8-11-25/h3-5,12-14,16,23H,6-11H2,1-2H3,(H,29,30,31)/t14-,16?,25?/m1/s1
InChIKeyRNHIVUSKTFSCIP-ADLCRFSISA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-130
CID 138751034
7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
N-(2-adamantyl)-7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145971309
US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
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

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750605) is 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(CC3)CC4)c(=O)cc2n1.
What is the InChIKey of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is RNHIVUSKTFSCIP-ADLCRFSISA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-14(17-4-3-5-18(22(17)26)23(27)28)29-24-19-13-32(21(33)12-20(19)30-15(2)31-24)25-9-6-16(7-10-25)8-11-25/h3-5,12-14,16,23H,6-11H2,1-2H3,(H,29,30,31)/t14-,16?,25?/m1/s1.
What are the key properties of 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 456.51 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.2]octanyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).