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

C25H26BrF2N5O — CID 170064118

IUPAC6-(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
SMILESCc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cn(C34CCN(CC3)C4)c(=O)c(Br)c2n1
InChIInChI=1S/C25H26BrF2N5O/c1-14(16-4-3-5-19-17(16)6-7-25(19,27)28)29-22-18-12-33(24-8-10-32(13-24)11-9-24)23(34)20(26)21(18)30-15(2)31-22/h3-5,12,14H,6-11,13H2,1-2H3,(H,29,30,31)
InChIKeyMJUSMNUHVMCNOG-UHFFFAOYSA-N
MW530.42 g/mol
LogP4.88
Rot. Bonds4

About 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

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 (PubChem CID 170064118) has the molecular formula C25H26BrF2N5O and a molecular weight of 530.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID170064118
Molecular FormulaC25H26BrF2N5O
Molecular Weight530.42 g/mol
Exact Mass529.13
IUPAC Name6-(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
SMILESCc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cn(C34CCN(CC3)C4)c(=O)c(Br)c2n1
InChIInChI=1S/C25H26BrF2N5O/c1-14(16-4-3-5-19-17(16)6-7-25(19,27)28)29-22-18-12-33(24-8-10-32(13-24)11-9-24)23(34)20(26)21(18)30-15(2)31-22/h3-5,12,14H,6-11,13H2,1-2H3,(H,29,30,31)
InChIKeyMJUSMNUHVMCNOG-UHFFFAOYSA-N
XLogP4.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 163365572
8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
CID 163365684
4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 175758774
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750804
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
4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)prop-2-ynyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 165386618
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-7-(3,6-dihydro-2H-pyran-4-yl)-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 171415405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cn(C34CCN(CC3)C4)c(=O)c(Br)c2n1.
What is the InChIKey of 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?
The InChIKey is MJUSMNUHVMCNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N5O/c1-14(16-4-3-5-19-17(16)6-7-25(19,27)28)29-22-18-12-33(24-8-10-32(13-24)11-9-24)23(34)20(26)21(18)30-15(2)31-22/h3-5,12,14H,6-11,13H2,1-2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 530.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.1]heptan-4-yl)-8-bromo-4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170064118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).