2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine

C24H21FN8O — CID 155382431

IUPAC2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine
SMILESCc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N)c(N)n3)cc12
InChIInChI=1S/C24H21FN8O/c1-13-16-11-17(22-29-20(27)19(26)21(28)30-22)24(34-12-14-7-5-6-10-18(14)25)31-23(16)33(32-13)15-8-3-2-4-9-15/h2-11H,12,26H2,1H3,(H4,27,28,29,30)
InChIKeyWBRAHWMRXWVFNS-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.65
Rot. Bonds5

About 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine

2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine (PubChem CID 155382431) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine
PubChem CID155382431
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine
SMILESCc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N)c(N)n3)cc12
InChIInChI=1S/C24H21FN8O/c1-13-16-11-17(22-29-20(27)19(26)21(28)30-22)24(34-12-14-7-5-6-10-18(14)25)31-23(16)33(32-13)15-8-3-2-4-9-15/h2-11H,12,26H2,1H3,(H4,27,28,29,30)
InChIKeyWBRAHWMRXWVFNS-UHFFFAOYSA-N
XLogP3.65
TPSA143.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine?
The IUPAC name of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine (CID 155382431) is 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine is Cc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N)c(N)n3)cc12.
What is the InChIKey of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine?
The InChIKey is WBRAHWMRXWVFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-13-16-11-17(22-29-20(27)19(26)21(28)30-22)24(34-12-14-7-5-6-10-18(14)25)31-23(16)33(32-13)15-8-3-2-4-9-15/h2-11H,12,26H2,1H3,(H4,27,28,29,30).
What are the key properties of 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine?
2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine has a molecular weight of 456.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 155382431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).