1-[4-[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 177374568

About 1-[4-[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-[4-[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 177374568) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[4-[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 Name: 1-[4-[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: 177374568
• Molecular Formula: C19H25N7O
• Molecular Weight: 367.46 g/mol
• Exact Mass: 367.21
• IUPAC Name: 1-[4-[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
• SMILES: C=CC(=O)N1CC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)CC1
• InChI: InChI=1S/C19H25N7O/c1-3-15(27)25-10-4-13(5-11-25)17-16-18(20)21-12-22-19(16)26(23-17)14-6-8-24(2)9-7-14/h3-4,12,14H,1,5-11H2,2H3,(H2,20,21,22)
• InChIKey: SNUGJDIPJKTZQS-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.46
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[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-[4-[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 177374568) is 1-[4-[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-[4-[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-[4-[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)N1CC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)CC1.

What is the InChIKey of 1-[4-[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 SNUGJDIPJKTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-3-15(27)25-10-4-13(5-11-25)17-16-18(20)21-12-22-19(16)26(23-17)14-6-8-24(2)9-7-14/h3-4,12,14H,1,5-11H2,2H3,(H2,20,21,22).

What are the key properties of 1-[4-[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-[4-[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-[4-[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 177374568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).