3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C30H31F4N7O3 — CID 91290761

IUPAC3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)ccc1-c1c(C(F)(F)F)ccc(C(N)=O)c1F
InChIInChI=1S/C30H31F4N7O3/c1-43-22-14-16(2-7-19(22)23-21(30(32,33)34)9-8-20(25(23)31)28(36)42)26-24-27(35)37-15-38-29(24)41(39-26)18-5-3-17(4-6-18)40-10-12-44-13-11-40/h2,7-9,14-15,17-18H,3-6,10-13H2,1H3,(H2,36,42)(H2,35,37,38)
InChIKeyTYAZELHXVPOFAV-UHFFFAOYSA-N
MW613.62 g/mol
LogP4.82
Rot. Bonds6

About 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 91290761) has the molecular formula C30H31F4N7O3 and a molecular weight of 613.62 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID91290761
Molecular FormulaC30H31F4N7O3
Molecular Weight613.62 g/mol
Exact Mass613.24
IUPAC Name3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)ccc1-c1c(C(F)(F)F)ccc(C(N)=O)c1F
InChIInChI=1S/C30H31F4N7O3/c1-43-22-14-16(2-7-19(22)23-21(30(32,33)34)9-8-20(25(23)31)28(36)42)26-24-27(35)37-15-38-29(24)41(39-26)18-5-3-17(4-6-18)40-10-12-44-13-11-40/h2,7-9,14-15,17-18H,3-6,10-13H2,1H3,(H2,36,42)(H2,35,37,38)
InChIKeyTYAZELHXVPOFAV-UHFFFAOYSA-N
XLogP4.82
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Umbralisib
CID 72950888
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
CID 90176119
Tert-butyl 2-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]acetate
CID 124088864
N-(4-(4-amino-1-(1-benzylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817327
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817330
N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817403
N-(4-(4-amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817416
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425
N-(4-(4-amino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 22346947
TGR-1202(Umbralisib)
CID 72950887
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
CID 118131317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 91290761) is 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)ccc1-c1c(C(F)(F)F)ccc(C(N)=O)c1F.
What is the InChIKey of 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is TYAZELHXVPOFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O3/c1-43-22-14-16(2-7-19(22)23-21(30(32,33)34)9-8-20(25(23)31)28(36)42)26-24-27(35)37-15-38-29(24)41(39-26)18-5-3-17(4-6-18)40-10-12-44-13-11-40/h2,7-9,14-15,17-18H,3-6,10-13H2,1H3,(H2,36,42)(H2,35,37,38).
What are the key properties of 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 613.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91290761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).