1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C19H25N7O — CID 177374570

IUPAC1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)C1
InChIInChI=1S/C19H25N7O/c1-3-15(27)25-8-4-5-13(11-25)17-16-18(20)21-12-22-19(16)26(23-17)14-6-9-24(2)10-7-14/h3,5,12,14H,1,4,6-11H2,2H3,(H2,20,21,22)
InChIKeyXQQOFBWNXPTVPQ-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.48
Rot. Bonds3

About 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 177374570) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
PubChem CID177374570
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)C1
InChIInChI=1S/C19H25N7O/c1-3-15(27)25-8-4-5-13(11-25)17-16-18(20)21-12-22-19(16)26(23-17)14-6-9-24(2)10-7-14/h3,5,12,14H,1,4,6-11H2,2H3,(H2,20,21,22)
InChIKeyXQQOFBWNXPTVPQ-UHFFFAOYSA-N
XLogP1.48
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 177374570) is 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)C1.
What is the InChIKey of 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The InChIKey is XQQOFBWNXPTVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-3-15(27)25-8-4-5-13(11-25)17-16-18(20)21-12-22-19(16)26(23-17)14-6-9-24(2)10-7-14/h3,5,12,14H,1,4,6-11H2,2H3,(H2,20,21,22).
What are the key properties of 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 367.46 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177374570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).