1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C18H22N8O — CID 155511860

IUPAC1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H22N8O/c1-4-14(27)25-7-5-12(6-8-25)26-18-15(17(19)20-10-21-18)16(23-26)13-9-11(2)24(3)22-13/h4,9-10,12H,1,5-8H2,2-3H3,(H2,19,20,21)
InChIKeySTJGQSGOGHVAOI-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155511860) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155511860
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H22N8O/c1-4-14(27)25-7-5-12(6-8-25)26-18-15(17(19)20-10-21-18)16(23-26)13-9-11(2)24(3)22-13/h4,9-10,12H,1,5-8H2,2-3H3,(H2,19,20,21)
InChIKeySTJGQSGOGHVAOI-UHFFFAOYSA-N
XLogP1.47
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155511860) is 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is STJGQSGOGHVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-4-14(27)25-7-5-12(6-8-25)26-18-15(17(19)20-10-21-18)16(23-26)13-9-11(2)24(3)22-13/h4,9-10,12H,1,5-8H2,2-3H3,(H2,19,20,21).
What are the key properties of 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155511860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).