4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one

C22H23F3N4O3 — CID 175390929

IUPAC4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(OC3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O3/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(32-14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28)
InChIKeyQQZLYCZJZGWRTJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.96
Rot. Bonds6

About 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 175390929) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
PubChem CID175390929
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(OC3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H23F3N4O3/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(32-14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28)
InChIKeyQQZLYCZJZGWRTJ-UHFFFAOYSA-N
XLogP3.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175443414
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 167432608
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
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-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918222
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,15-dimethyl-2,10-dioxa-5,14,16-triazatricyclo[9.8.0.013,18]nonadeca-1(11),12,14,16,18-pentaen-6-one
CID 167227532

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one (CID 175390929) is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(OC3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QQZLYCZJZGWRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-12(15-4-3-5-16(20(15)23)21(24)25)26-22-17-11-29(32-14-6-8-31-9-7-14)19(30)10-18(17)27-13(2)28-22/h3-5,10-12,14,21H,6-9H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one?
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 448.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175390929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).