6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C25H25BrF2N4O — CID 138750785

IUPAC6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(Br)c(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C25H25BrF2N4O/c1-14(16-3-2-4-19-17(16)7-10-25(19,27)28)31-22-18-12-32(24-8-5-15(11-24)6-9-24)23(33)20(26)21(18)29-13-30-22/h2-4,12-15H,5-11H2,1H3,(H,29,30,31)/t14-,15?,24?/m1/s1
InChIKeyYVQXVECKBBMHFM-CPLRLIKUSA-N
MW515.40 g/mol
LogP6.05
Rot. Bonds4

About 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750785) has the molecular formula C25H25BrF2N4O and a molecular weight of 515.40 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750785
Molecular FormulaC25H25BrF2N4O
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c(Br)c(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2(F)F
InChIInChI=1S/C25H25BrF2N4O/c1-14(16-3-2-4-19-17(16)7-10-25(19,27)28)31-22-18-12-32(24-8-5-15(11-24)6-9-24)23(33)20(26)21(18)29-13-30-22/h2-4,12-15H,5-11H2,1H3,(H,29,30,31)/t14-,15?,24?/m1/s1
InChIKeyYVQXVECKBBMHFM-CPLRLIKUSA-N
XLogP6.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

6-(1-azabicyclo[2.2.1]heptan-4-yl)-8-bromo-4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 170064118
6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-(1-oxo-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750995
6-(1-azabicyclo[2.2.1]heptan-4-yl)-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one
CID 138750814
4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
CID 170776048
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751159
8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751013
6-(1-bicyclo[2.2.1]heptanyl)-4-[[(1R)-1-(1-oxo-2,3-dihydroinden-4-yl)propyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155431824
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750828
5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222710
1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone
CID 164917124
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750785) is 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2c(Br)c(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2(F)F.
What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is YVQXVECKBBMHFM-CPLRLIKUSA-N. The full InChI is InChI=1S/C25H25BrF2N4O/c1-14(16-3-2-4-19-17(16)7-10-25(19,27)28)31-22-18-12-32(24-8-5-15(11-24)6-9-24)23(33)20(26)21(18)29-13-30-22/h2-4,12-15H,5-11H2,1H3,(H,29,30,31)/t14-,15?,24?/m1/s1.
What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-(1-bicyclo[2.2.1]heptanyl)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 515.40 g/mol, XLogP of 6.05, 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)-8-bromo-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).