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

C24H20FN7O — CID 175167025

IUPAC2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2ncc(-c3nc(N)cc(N)n3)c(OCc3cccc(F)c3)c12
InChIInChI=1S/C24H20FN7O/c1-14-21-22(33-13-15-6-5-7-16(25)10-15)18(23-29-19(26)11-20(27)30-23)12-28-24(21)32(31-14)17-8-3-2-4-9-17/h2-12H,13H2,1H3,(H4,26,27,29,30)
InChIKeyNCMDBMRCZSNFAW-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.07
Rot. Bonds5

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

2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine (PubChem CID 175167025) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
PubChem CID175167025
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2ncc(-c3nc(N)cc(N)n3)c(OCc3cccc(F)c3)c12
InChIInChI=1S/C24H20FN7O/c1-14-21-22(33-13-15-6-5-7-16(25)10-15)18(23-29-19(26)11-20(27)30-23)12-28-24(21)32(31-14)17-8-3-2-4-9-17/h2-12H,13H2,1H3,(H4,26,27,29,30)
InChIKeyNCMDBMRCZSNFAW-UHFFFAOYSA-N
XLogP4.07
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine (CID 175167025) is 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine is Cc1nn(-c2ccccc2)c2ncc(-c3nc(N)cc(N)n3)c(OCc3cccc(F)c3)c12.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The InChIKey is NCMDBMRCZSNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-14-21-22(33-13-15-6-5-7-16(25)10-15)18(23-29-19(26)11-20(27)30-23)12-28-24(21)32(31-14)17-8-3-2-4-9-17/h2-12H,13H2,1H3,(H4,26,27,29,30).
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine has a molecular weight of 441.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 175167025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).