3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

C18H24N6O2 — CID 171139743

About 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 171139743) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 171139743
• Molecular Formula: C18H24N6O2
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.20
• IUPAC Name: 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: CCn1nc(CO)c2c1CCN(C(=O)C=Cc1cnc(N(C)C)nc1)C2
• InChI: InChI=1S/C18H24N6O2/c1-4-24-16-7-8-23(11-14(16)15(12-25)21-24)17(26)6-5-13-9-19-18(20-10-13)22(2)3/h5-6,9-10,25H,4,7-8,11-12H2,1-3H3
• InChIKey: AVMNGJJKOCVDDG-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	0.85
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 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (CID 171139743) is 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is CCn1nc(CO)c2c1CCN(C(=O)C=Cc1cnc(N(C)C)nc1)C2.

What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is AVMNGJJKOCVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-24-16-7-8-23(11-14(16)15(12-25)21-24)17(26)6-5-13-9-19-18(20-10-13)22(2)3/h5-6,9-10,25H,4,7-8,11-12H2,1-3H3.

What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 356.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-1-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 171139743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).