2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine

C25H20F3N7O — CID 175154771

IUPAC2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2nc(OC(c3ccccc3)C(F)(F)F)c(-c3nc(N)cc(N)n3)cc12
InChIInChI=1S/C25H20F3N7O/c1-14-17-12-18(22-31-19(29)13-20(30)32-22)24(33-23(17)35(34-14)16-10-6-3-7-11-16)36-21(25(26,27)28)15-8-4-2-5-9-15/h2-13,21H,1H3,(H4,29,30,31,32)
InChIKeyGTBUNOPZCJXVAM-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.03
Rot. Bonds5

About 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine

2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine (PubChem CID 175154771) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
PubChem CID175154771
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
SMILESCc1nn(-c2ccccc2)c2nc(OC(c3ccccc3)C(F)(F)F)c(-c3nc(N)cc(N)n3)cc12
InChIInChI=1S/C25H20F3N7O/c1-14-17-12-18(22-31-19(29)13-20(30)32-22)24(33-23(17)35(34-14)16-10-6-3-7-11-16)36-21(25(26,27)28)15-8-4-2-5-9-15/h2-13,21H,1H3,(H4,29,30,31,32)
InChIKeyGTBUNOPZCJXVAM-UHFFFAOYSA-N
XLogP5.03
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
CID 155382364
3-methyl-1-phenyl-6-(1-phenylethoxy)pyrazolo[3,4-b]pyridine-5-carboximidamide
CID 175156656
3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine
CID 4671441
2-[4-[(3-fluorophenyl)methoxy]-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine
CID 175167025
6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 639716
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
1-phenyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-6-amine
CID 72942331
3-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)chromen-2-one
CID 56834421
6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile
CID 171396722
4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
CID 17025751
3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 55148884
3-methyl-1,5-diphenylpyrazolo[3,4-d]pyrimidin-6-one
CID 645041

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine (CID 175154771) is 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine is Cc1nn(-c2ccccc2)c2nc(OC(c3ccccc3)C(F)(F)F)c(-c3nc(N)cc(N)n3)cc12.
What is the InChIKey of 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
The InChIKey is GTBUNOPZCJXVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-14-17-12-18(22-31-19(29)13-20(30)32-22)24(33-23(17)35(34-14)16-10-6-3-7-11-16)36-21(25(26,27)28)15-8-4-2-5-9-15/h2-13,21H,1H3,(H4,29,30,31,32).
What are the key properties of 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine?
2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine has a molecular weight of 491.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-phenyl-6-(2,2,2-trifluoro-1-phenylethoxy)pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 175154771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).