7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine

C29H28F2N6O4 — CID 177195503

IUPAC7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3cc(-c4cncn4C(F)F)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C29H28F2N6O4/c1-16-6-9-23(39-4)17(2)26(16)41-28-25-21(11-20(36-28)22-13-32-15-37(22)29(30)31)34-14-35-27(25)33-12-18-7-8-19(38-3)10-24(18)40-5/h6-11,13-15,29H,12H2,1-5H3,(H,33,34,35)
InChIKeyKEYLUZUJQYSPES-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.33
Rot. Bonds10

About 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine

7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 177195503) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
PubChem CID177195503
Molecular FormulaC29H28F2N6O4
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC Name7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3cc(-c4cncn4C(F)F)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C29H28F2N6O4/c1-16-6-9-23(39-4)17(2)26(16)41-28-25-21(11-20(36-28)22-13-32-15-37(22)29(30)31)34-14-35-27(25)33-12-18-7-8-19(38-3)10-24(18)40-5/h6-11,13-15,29H,12H2,1-5H3,(H,33,34,35)
InChIKeyKEYLUZUJQYSPES-UHFFFAOYSA-N
XLogP6.33
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2,4-Disubstituted Pyrimidine 2h
CID 5329421
5-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997767
103D5R
CID 11267663
N6-[(2,4,6-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 479414
N4-quinolin-3-yl-N2-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 10109869
N-(2,6-dimethylphenyl)-5-[4-(1-methylpiperidin-3-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine hydrochloride
CID 11270660
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-(3-methoxy-phenoxy)-pyrimidine
CID 15872398
4-(4-Benzyloxyanilino)-6-(N-methylimidazol-5-yl)pyrido[3,4-d]pyrimidine
CID 22112846
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-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960806
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
CID 75108447

Frequently Asked Questions

What is the IUPAC name of 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine (CID 177195503) is 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3cc(-c4cncn4C(F)F)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.
What is the InChIKey of 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is KEYLUZUJQYSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-16-6-9-23(39-4)17(2)26(16)41-28-25-21(11-20(36-28)22-13-32-15-37(22)29(30)31)34-14-35-27(25)33-12-18-7-8-19(38-3)10-24(18)40-5/h6-11,13-15,29H,12H2,1-5H3,(H,33,34,35).
What are the key properties of 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine?
7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 562.58 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(difluoromethyl)imidazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177195503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).