4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol

C24H24F2N4O3 — CID 142381107

IUPAC4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(C3=CC(CCCCO)N=C3)n2)c1F
InChIInChI=1S/C24H24F2N4O3/c1-13-27-11-15-9-17(20-21(25)18(32-2)10-19(33-3)22(20)26)30-24(23(15)29-13)14-8-16(28-12-14)6-4-5-7-31/h8-12,16,31H,4-7H2,1-3H3
InChIKeyUQKBRMZKPDJISC-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.29
Rot. Bonds8

About 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol

4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol (PubChem CID 142381107) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol
PubChem CID142381107
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(C3=CC(CCCCO)N=C3)n2)c1F
InChIInChI=1S/C24H24F2N4O3/c1-13-27-11-15-9-17(20-21(25)18(32-2)10-19(33-3)22(20)26)30-24(23(15)29-13)14-8-16(28-12-14)6-4-5-7-31/h8-12,16,31H,4-7H2,1-3H3
InChIKeyUQKBRMZKPDJISC-UHFFFAOYSA-N
XLogP4.29
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methyl-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 135181079
8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane
CID 142381459
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 146283443
8-methoxy-2,6-dimethylquinazoline
CID 143712441
6-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine
CID 135181116
2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
CID 135180453
N-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 135180923
6-(2-fluoro-3,5-dimethoxy-6-propan-2-ylphenyl)-2-methylpyrido[3,4-d]pyrimidine
CID 135181115
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 142381219
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139395868

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol?
The IUPAC name of 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol (CID 142381107) is 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol.
What is the SMILES notation for 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol?
The canonical SMILES for 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol is COc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(C3=CC(CCCCO)N=C3)n2)c1F.
What is the InChIKey of 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol?
The InChIKey is UQKBRMZKPDJISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-13-27-11-15-9-17(20-21(25)18(32-2)10-19(33-3)22(20)26)30-24(23(15)29-13)14-8-16(28-12-14)6-4-5-7-31/h8-12,16,31H,4-7H2,1-3H3.
What are the key properties of 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol?
4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol has a molecular weight of 454.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol is sourced from PubChem (CID 142381107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).