1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one

C24H20N6O — CID 169130130

About 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one

1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one (PubChem CID 169130130) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one
• PubChem CID: 169130130
• Molecular Formula: C24H20N6O
• Molecular Weight: 408.47 g/mol
• Exact Mass: 408.17
• IUPAC Name: 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2nc(-c3ccccc3)nc(-c3ccn(Cc4cccnc4)n3)c2C1
• InChI: InChI=1S/C24H20N6O/c1-2-22(31)29-15-19-21(16-29)26-24(18-8-4-3-5-9-18)27-23(19)20-10-12-30(28-20)14-17-7-6-11-25-13-17/h2-13H,1,14-16H2
• InChIKey: JSFLITZXNFSLMV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one (CID 169130130) is 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2nc(-c3ccccc3)nc(-c3ccn(Cc4cccnc4)n3)c2C1.

What is the InChIKey of 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one?

The InChIKey is JSFLITZXNFSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O/c1-2-22(31)29-15-19-21(16-29)26-24(18-8-4-3-5-9-18)27-23(19)20-10-12-30(28-20)14-17-7-6-11-25-13-17/h2-13H,1,14-16H2.

What are the key properties of 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one?

1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one has a molecular weight of 408.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169130130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).