3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile

C14H16BrN7O — CID 155513637

IUPAC3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C14H16BrN7O/c15-12-11-13(17)18-8-19-14(11)22(20-12)7-9-2-1-5-21(6-9)10(23)3-4-16/h8-9H,1-3,5-7H2,(H2,17,18,19)
InChIKeyARDSHSJTKHPARU-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.32
Rot. Bonds3

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

3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155513637) has the molecular formula C14H16BrN7O and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155513637
Molecular FormulaC14H16BrN7O
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC Name3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C14H16BrN7O/c15-12-11-13(17)18-8-19-14(11)22(20-12)7-9-2-1-5-21(6-9)10(23)3-4-16/h8-9H,1-3,5-7H2,(H2,17,18,19)
InChIKeyARDSHSJTKHPARU-UHFFFAOYSA-N
XLogP1.32
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 141523774
1-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523776
1-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523784
1-[4-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 141523785
3-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155512704
3-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155527492
3-[4-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 155552133
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
CID 138753268
N-[2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]butanamide
CID 75369701
1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331681
1-[4-[[(3-Bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133346960
4-(3-Bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3-ethylpiperazin-2-one
CID 72105005

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile (CID 155513637) is 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ARDSHSJTKHPARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7O/c15-12-11-13(17)18-8-19-14(11)22(20-12)7-9-2-1-5-21(6-9)10(23)3-4-16/h8-9H,1-3,5-7H2,(H2,17,18,19).
What are the key properties of 3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 378.23 g/mol, XLogP of 1.32, 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-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155513637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).