N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine

C27H24F2N6O2 — CID 90180616

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2C)c(OC)c1
InChIInChI=1S/C27H24F2N6O2/c1-16-12-30-26(33-25(16)31-13-17-8-9-20(36-2)11-23(17)37-3)24-21-10-19(28)14-32-27(21)35(34-24)15-18-6-4-5-7-22(18)29/h4-12,14H,13,15H2,1-3H3,(H,30,31,33)
InChIKeyQJGNPZUJOCUHHQ-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.15
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine (PubChem CID 90180616) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
PubChem CID90180616
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2C)c(OC)c1
InChIInChI=1S/C27H24F2N6O2/c1-16-12-30-26(33-25(16)31-13-17-8-9-20(36-2)11-23(17)37-3)24-21-10-19(28)14-32-27(21)35(34-24)15-18-6-4-5-7-22(18)29/h4-12,14H,13,15H2,1-3H3,(H,30,31,33)
InChIKeyQJGNPZUJOCUHHQ-UHFFFAOYSA-N
XLogP5.15
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine with MolForge

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Related Compounds

methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 59139551
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 168870637
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285652
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine
CID 129169681
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-(2-methylsulfonylethyl)-9H-purin-8-one
CID 66614231
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-[1-[(4-methoxyphenyl)methoxy]cyclopropyl]pyrimidin-4-amine
CID 11081567
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726
2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 130405195
(4R)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-hydroxy-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547919

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine (CID 90180616) is N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine is COc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
The InChIKey is QJGNPZUJOCUHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-16-12-30-26(33-25(16)31-13-17-8-9-20(36-2)11-23(17)37-3)24-21-10-19(28)14-32-27(21)35(34-24)15-18-6-4-5-7-22(18)29/h4-12,14H,13,15H2,1-3H3,(H,30,31,33).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine has a molecular weight of 502.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 90180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).