3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide

C31H35F3N8O3 — CID 91173218

IUPAC3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(-c2nn(C3CCN(C4CCCCN4C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1OC(F)(F)F
InChIInChI=1S/C31H35F3N8O3/c1-40-12-4-3-5-25(40)41-13-10-20(11-14-41)42-30-26(28(35)37-17-38-30)27(39-42)18-6-8-21(24(16-18)44-2)22-15-19(29(36)43)7-9-23(22)45-31(32,33)34/h6-9,15-17,20,25H,3-5,10-14H2,1-2H3,(H2,36,43)(H2,35,37,38)
InChIKeyYTDSRKOFOKOYID-UHFFFAOYSA-N
MW624.67 g/mol
LogP4.83
Rot. Bonds7

About 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide

3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 91173218) has the molecular formula C31H35F3N8O3 and a molecular weight of 624.67 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide
PubChem CID91173218
Molecular FormulaC31H35F3N8O3
Molecular Weight624.67 g/mol
Exact Mass624.28
IUPAC Name3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(-c2nn(C3CCN(C4CCCCN4C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1OC(F)(F)F
InChIInChI=1S/C31H35F3N8O3/c1-40-12-4-3-5-25(40)41-13-10-20(11-14-41)42-30-26(28(35)37-17-38-30)27(39-42)18-6-8-21(24(16-18)44-2)22-15-19(29(36)43)7-9-23(22)45-31(32,33)34/h6-9,15-17,20,25H,3-5,10-14H2,1-2H3,(H2,36,43)(H2,35,37,38)
InChIKeyYTDSRKOFOKOYID-UHFFFAOYSA-N
XLogP4.83
TPSA137.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide (CID 91173218) is 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide is COc1cc(-c2nn(C3CCN(C4CCCCN4C)CC3)c3ncnc(N)c23)ccc1-c1cc(C(N)=O)ccc1OC(F)(F)F.
What is the InChIKey of 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is YTDSRKOFOKOYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3/c1-40-12-4-3-5-25(40)41-13-10-20(11-14-41)42-30-26(28(35)37-17-38-30)27(39-42)18-6-8-21(24(16-18)44-2)22-15-19(29(36)43)7-9-23(22)45-31(32,33)34/h6-9,15-17,20,25H,3-5,10-14H2,1-2H3,(H2,36,43)(H2,35,37,38).
What are the key properties of 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide?
3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 624.67 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-[1-(1-methylpiperidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 91173218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).