4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C19H18FN7O — CID 42667543

IUPAC4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCc3cccnc3)nc3nn(C)c(N)c23)c(F)c1
InChIInChI=1S/C19H18FN7O/c1-27-17(21)15-16(13-6-5-12(28-2)8-14(13)20)24-19(25-18(15)26-27)23-10-11-4-3-7-22-9-11/h3-9H,10,21H2,1-2H3,(H,23,25,26)
InChIKeyGDDXGFWNSDZNGH-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.77
Rot. Bonds5

About 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667543) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667543
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCc3cccnc3)nc3nn(C)c(N)c23)c(F)c1
InChIInChI=1S/C19H18FN7O/c1-27-17(21)15-16(13-6-5-12(28-2)8-14(13)20)24-19(25-18(15)26-27)23-10-11-4-3-7-22-9-11/h3-9H,10,21H2,1-2H3,(H,23,25,26)
InChIKeyGDDXGFWNSDZNGH-UHFFFAOYSA-N
XLogP2.77
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-4-(3-methylphenyl)-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669120
2-methyl-6-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668322
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667519
4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669292
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667553
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667543) is 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCc3cccnc3)nc3nn(C)c(N)c23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is GDDXGFWNSDZNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O/c1-27-17(21)15-16(13-6-5-12(28-2)8-14(13)20)24-19(25-18(15)26-27)23-10-11-4-3-7-22-9-11/h3-9H,10,21H2,1-2H3,(H,23,25,26).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 379.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).