N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide

C24H20F3N9O — CID 118692310

IUPACN-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide
SMILESN#Cc1ccnc(N(C(=O)C(F)(F)F)c2ccc(-c3nn(C4CCCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H20F3N9O/c25-24(26,27)23(37)35(18-10-14(11-28)7-9-31-18)16-5-3-15(4-6-16)20-19-21(29)32-13-33-22(19)36(34-20)17-2-1-8-30-12-17/h3-7,9-10,13,17,30H,1-2,8,12H2,(H2,29,32,33)
InChIKeyUAIBIUZEIHVKNI-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.49
Rot. Bonds4

About N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide

N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide (PubChem CID 118692310) has the molecular formula C24H20F3N9O and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide
PubChem CID118692310
Molecular FormulaC24H20F3N9O
Molecular Weight507.48 g/mol
Exact Mass507.17
IUPAC NameN-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide
SMILESN#Cc1ccnc(N(C(=O)C(F)(F)F)c2ccc(-c3nn(C4CCCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H20F3N9O/c25-24(26,27)23(37)35(18-10-14(11-28)7-9-31-18)16-5-3-15(4-6-16)20-19-21(29)32-13-33-22(19)36(34-20)17-2-1-8-30-12-17/h3-7,9-10,13,17,30H,1-2,8,12H2,(H2,29,32,33)
InChIKeyUAIBIUZEIHVKNI-UHFFFAOYSA-N
XLogP3.49
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 118579177
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514501
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
3-(6-methoxy-3-pyridinyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514262
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
3-bromo-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 126509833
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide (CID 118692310) is N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide is N#Cc1ccnc(N(C(=O)C(F)(F)F)c2ccc(-c3nn(C4CCCNC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide?
The InChIKey is UAIBIUZEIHVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O/c25-24(26,27)23(37)35(18-10-14(11-28)7-9-31-18)16-5-3-15(4-6-16)20-19-21(29)32-13-33-22(19)36(34-20)17-2-1-8-30-12-17/h3-7,9-10,13,17,30H,1-2,8,12H2,(H2,29,32,33).
What are the key properties of N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide?
N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide has a molecular weight of 507.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118692310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).