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

C26H28N4O2 — CID 155431824

IUPAC6-(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
SMILESCC[C@@H](Nc1ncnc2cc(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2=O
InChIInChI=1S/C26H28N4O2/c1-2-21(18-4-3-5-19-17(18)6-7-23(19)31)29-25-20-14-30(24(32)12-22(20)27-15-28-25)26-10-8-16(13-26)9-11-26/h3-5,12,14-16,21H,2,6-11,13H2,1H3,(H,27,28,29)/t16?,21-,26?/m1/s1
InChIKeyXBNZXCWQCBMDPW-WJDCGXLLSA-N
MW428.54 g/mol
LogP4.77
Rot. Bonds5

About 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

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 (PubChem CID 155431824) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID155431824
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name6-(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
SMILESCC[C@@H](Nc1ncnc2cc(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2=O
InChIInChI=1S/C26H28N4O2/c1-2-21(18-4-3-5-19-17(18)6-7-23(19)31)29-25-20-14-30(24(32)12-22(20)27-15-28-25)26-10-8-16(13-26)9-11-26/h3-5,12,14-16,21H,2,6-11,13H2,1H3,(H,27,28,29)/t16?,21-,26?/m1/s1
InChIKeyXBNZXCWQCBMDPW-WJDCGXLLSA-N
XLogP4.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640
4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 155743718
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165386721
4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile
CID 155191478
4-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 170063322
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](Nc1ncnc2cc(=O)n(C34CCC(CC3)C4)cc12)c1cccc2c1CCC2=O.
What is the InChIKey of 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?
The InChIKey is XBNZXCWQCBMDPW-WJDCGXLLSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-2-21(18-4-3-5-19-17(18)6-7-23(19)31)29-25-20-14-30(24(32)12-22(20)27-15-28-25)26-10-8-16(13-26)9-11-26/h3-5,12,14-16,21H,2,6-11,13H2,1H3,(H,27,28,29)/t16?,21-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155431824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).