3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

C19H18ClN7O — CID 71043189

IUPAC3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H18ClN7O/c20-13-5-3-12(4-6-13)17-16-18(22)23-11-24-19(16)27(25-17)14-2-1-9-26(10-14)15(28)7-8-21/h3-6,11,14H,1-2,7,9-10H2,(H2,22,23,24)
InChIKeyILLVVQKWAPGMEG-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.81
Rot. Bonds3

About 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 71043189) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID71043189
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H18ClN7O/c20-13-5-3-12(4-6-13)17-16-18(22)23-11-24-19(16)27(25-17)14-2-1-9-26(10-14)15(28)7-8-21/h3-6,11,14H,1-2,7,9-10H2,(H2,22,23,24)
InChIKeyILLVVQKWAPGMEG-UHFFFAOYSA-N
XLogP2.81
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71015917
1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
(E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256249
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile
CID 141477846
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684
1-[3-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203482
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
1-[(3R)-3-[4-amino-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71450151
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 71043189) is 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ILLVVQKWAPGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c20-13-5-3-12(4-6-13)17-16-18(22)23-11-24-19(16)27(25-17)14-2-1-9-26(10-14)15(28)7-8-21/h3-6,11,14H,1-2,7,9-10H2,(H2,22,23,24).
What are the key properties of 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 395.85 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71043189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).