4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C21H20F2N4O — CID 155743718

IUPAC4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCC1(n2cc3c(NCc4cccc5c4CCC5(F)F)ncnc3cc2=O)CC1
InChIInChI=1S/C21H20F2N4O/c1-20(7-8-20)27-11-15-17(9-18(27)28)25-12-26-19(15)24-10-13-3-2-4-16-14(13)5-6-21(16,22)23/h2-4,9,11-12H,5-8,10H2,1H3,(H,24,25,26)
InChIKeyPLNUOIIHNJAFIE-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.95
Rot. Bonds4

About 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155743718) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID155743718
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCC1(n2cc3c(NCc4cccc5c4CCC5(F)F)ncnc3cc2=O)CC1
InChIInChI=1S/C21H20F2N4O/c1-20(7-8-20)27-11-15-17(9-18(27)28)25-12-26-19(15)24-10-13-3-2-4-16-14(13)5-6-21(16,22)23/h2-4,9,11-12H,5-8,10H2,1H3,(H,24,25,26)
InChIKeyPLNUOIIHNJAFIE-UHFFFAOYSA-N
XLogP3.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
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]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640
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
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
4-N-[(2-methylphenyl)methyl]quinazoline-4,7-diamine
CID 65336916
6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165398564
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
CID 170568581

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 155743718) is 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is CC1(n2cc3c(NCc4cccc5c4CCC5(F)F)ncnc3cc2=O)CC1.
What is the InChIKey of 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PLNUOIIHNJAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-20(7-8-20)27-11-15-17(9-18(27)28)25-12-26-19(15)24-10-13-3-2-4-16-14(13)5-6-21(16,22)23/h2-4,9,11-12H,5-8,10H2,1H3,(H,24,25,26).
What are the key properties of 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?
4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 382.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155743718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).