3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile

C24H23N7 — CID 71207850

IUPAC3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H23N7/c25-13-17-2-1-3-20(12-17)18-4-6-19(7-5-18)22-21-23(26)28-15-29-24(21)31(30-22)14-16-8-10-27-11-9-16/h1-7,12,15-16,27H,8-11,14H2,(H2,26,28,29)
InChIKeyIHLGONPBUKRULW-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.61
Rot. Bonds4

About 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile

3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile (PubChem CID 71207850) has the molecular formula C24H23N7 and a molecular weight of 409.50 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile
PubChem CID71207850
Molecular FormulaC24H23N7
Molecular Weight409.50 g/mol
Exact Mass409.20
IUPAC Name3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H23N7/c25-13-17-2-1-3-20(12-17)18-4-6-19(7-5-18)22-21-23(26)28-15-29-24(21)31(30-22)14-16-8-10-27-11-9-16/h1-7,12,15-16,27H,8-11,14H2,(H2,26,28,29)
InChIKeyIHLGONPBUKRULW-UHFFFAOYSA-N
XLogP3.61
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-naphthalen-1-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162643501
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684578
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-[6-(2-methylpropoxy)naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684592
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
3-(6-ethoxynaphthalen-2-yl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
3-(1H-indol-3-ylsulfanyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431666
3-[4-(3,5-difluorophenoxy)phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86714478
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
1-(2-azabicyclo[2.2.1]heptan-6-yl)-3-(4-phenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 138629243

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile (CID 71207850) is 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile?
The InChIKey is IHLGONPBUKRULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7/c25-13-17-2-1-3-20(12-17)18-4-6-19(7-5-18)22-21-23(26)28-15-29-24(21)31(30-22)14-16-8-10-27-11-9-16/h1-7,12,15-16,27H,8-11,14H2,(H2,26,28,29).
What are the key properties of 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile?
3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile has a molecular weight of 409.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 71207850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).