3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C13H17BrN6 — CID 121352828

IUPAC3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCN1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C13H17BrN6/c1-2-5-19-6-3-4-9(7-19)20-13-10(11(14)18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17)/t9-/m1/s1
InChIKeyIKALZSJBOLQECZ-SECBINFHSA-N
MW337.23 g/mol
LogP1.99
Rot. Bonds3

About 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121352828) has the molecular formula C13H17BrN6 and a molecular weight of 337.23 g/mol. Its IUPAC name is 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121352828
Molecular FormulaC13H17BrN6
Molecular Weight337.23 g/mol
Exact Mass336.07
IUPAC Name3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCN1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C13H17BrN6/c1-2-5-19-6-3-4-9(7-19)20-13-10(11(14)18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17)/t9-/m1/s1
InChIKeyIKALZSJBOLQECZ-SECBINFHSA-N
XLogP1.99
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 121352828) is 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is C=CCN1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1.
What is the InChIKey of 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IKALZSJBOLQECZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN6/c1-2-5-19-6-3-4-9(7-19)20-13-10(11(14)18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 337.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121352828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).