6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C21H20F4N4O2 — CID 155431346

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](O)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O2/c1-10-12(17(22)23)4-3-5-13(10)19(31)28-18-14-9-29(21(6-7-21)20(24)25)16(30)8-15(14)26-11(2)27-18/h3-5,8-9,17,19-20,31H,6-7H2,1-2H3,(H,26,27,28)/t19-/m1/s1
InChIKeyGQCZDYDBHYJOOT-LJQANCHMSA-N
MW436.41 g/mol
LogP4.20
Rot. Bonds6

About 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155431346) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID155431346
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](O)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C21H20F4N4O2/c1-10-12(17(22)23)4-3-5-13(10)19(31)28-18-14-9-29(21(6-7-21)20(24)25)16(30)8-15(14)26-11(2)27-18/h3-5,8-9,17,19-20,31H,6-7H2,1-2H3,(H,26,27,28)/t19-/m1/s1
InChIKeyGQCZDYDBHYJOOT-LJQANCHMSA-N
XLogP4.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751272
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
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
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 169027541
methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate
CID 169027511
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 169027534
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155479433
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 155431346) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](O)c2cccc(C(F)F)c2C)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is GQCZDYDBHYJOOT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-10-12(17(22)23)4-3-5-13(10)19(31)28-18-14-9-29(21(6-7-21)20(24)25)16(30)8-15(14)26-11(2)27-18/h3-5,8-9,17,19-20,31H,6-7H2,1-2H3,(H,26,27,28)/t19-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 436.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155431346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).