2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C32H37FN6O3 — CID 91224532

IUPAC2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N(C4CCCCC4)N4CCOCC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C32H37FN6O3/c1-37(2)32(40)26-17-21(19-27(33)30(26)39(23-9-5-4-6-10-23)38-13-15-42-16-14-38)22-18-25-29(35-36-31(25)34-20-22)24-11-7-8-12-28(24)41-3/h7-8,11-12,17-20,23H,4-6,9-10,13-16H2,1-3H3,(H,34,35,36)
InChIKeyWCAHSVNDDNYPCM-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.53
Rot. Bonds7

About 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 91224532) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID91224532
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N(C4CCCCC4)N4CCOCC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C32H37FN6O3/c1-37(2)32(40)26-17-21(19-27(33)30(26)39(23-9-5-4-6-10-23)38-13-15-42-16-14-38)22-18-25-29(35-36-31(25)34-20-22)24-11-7-8-12-28(24)41-3/h7-8,11-12,17-20,23H,4-6,9-10,13-16H2,1-3H3,(H,34,35,36)
InChIKeyWCAHSVNDDNYPCM-UHFFFAOYSA-N
XLogP5.53
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-morpholinobenzamide
CID 44577779
2-[[4-Amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145985019
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 162646272
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162664064
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 162668152
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 162669095
2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162672957
US11014929, Example 31
CID 134326850
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 162645878
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 162649590
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 162649845
2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-4-methylpiperidin-1-yl]ethanone
CID 162653367

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 91224532) is 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N(C4CCCCC4)N4CCOCC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is WCAHSVNDDNYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-37(2)32(40)26-17-21(19-27(33)30(26)39(23-9-5-4-6-10-23)38-13-15-42-16-14-38)22-18-25-29(35-36-31(25)34-20-22)24-11-7-8-12-28(24)41-3/h7-8,11-12,17-20,23H,4-6,9-10,13-16H2,1-3H3,(H,34,35,36).
What are the key properties of 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 572.69 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(morpholin-4-yl)amino]-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 91224532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).