3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol

C19H16F2N6O2 — CID 177195507

IUPAC3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
SMILESCc1ccc(O)c(C)c1Oc1nc(-c2cn(C(F)F)cn2)cc2ncnc(N)c12
InChIInChI=1S/C19H16F2N6O2/c1-9-3-4-14(28)10(2)16(9)29-18-15-12(23-7-24-17(15)22)5-11(26-18)13-6-27(8-25-13)19(20)21/h3-8,19,28H,1-2H3,(H2,22,23,24)
InChIKeyINBHHHPZJQJDSE-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.98
Rot. Bonds4

About 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol

3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol (PubChem CID 177195507) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
PubChem CID177195507
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
SMILESCc1ccc(O)c(C)c1Oc1nc(-c2cn(C(F)F)cn2)cc2ncnc(N)c12
InChIInChI=1S/C19H16F2N6O2/c1-9-3-4-14(28)10(2)16(9)29-18-15-12(23-7-24-17(15)22)5-11(26-18)13-6-27(8-25-13)19(20)21/h3-8,19,28H,1-2H3,(H2,22,23,24)
InChIKeyINBHHHPZJQJDSE-UHFFFAOYSA-N
XLogP3.98
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

103D5R
CID 11267663
[5-[2-imidazol-1-yl-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 24998178
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
3-Methoxy-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401390
N-[3-(1H-imidazol-1-yl)propyl]-5,7-dimethoxy-4-methyl-2-quinolinamine
CID 31196666
2-[7-(4-Cyclopentylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenol
CID 168271601
[2-methoxy-5-[2-(2-methylimidazol-1-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000049
3-[8-Amino-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538698
1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-8-amine
CID 118102238
1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 118102239
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine
CID 118102245

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol?
The IUPAC name of 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol (CID 177195507) is 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol.
What is the SMILES notation for 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol?
The canonical SMILES for 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol is Cc1ccc(O)c(C)c1Oc1nc(-c2cn(C(F)F)cn2)cc2ncnc(N)c12.
What is the InChIKey of 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol?
The InChIKey is INBHHHPZJQJDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c1-9-3-4-14(28)10(2)16(9)29-18-15-12(23-7-24-17(15)22)5-11(26-18)13-6-27(8-25-13)19(20)21/h3-8,19,28H,1-2H3,(H2,22,23,24).
What are the key properties of 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol?
3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol has a molecular weight of 398.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol is sourced from PubChem (CID 177195507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).