3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C20H26N8O2 — CID 137131801

About 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137131801) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
• PubChem CID: 137131801
• Molecular Formula: C20H26N8O2
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.22
• IUPAC Name: 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
• SMILES: Oc1cc(C=c2cnn3/c(=N/C4CC4)nc(NCCCN4CCCC4)nc23)c(O)[nH]1
• InChI: InChI=1S/C20H26N8O2/c29-16-11-13(18(30)24-16)10-14-12-22-28-17(14)25-19(26-20(28)23-15-4-5-15)21-6-3-9-27-7-1-2-8-27/h10-12,15,24,29-30H,1-9H2,(H,21,23,26)
• InChIKey: GQYKIFJSGXVNKG-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The IUPAC name of 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137131801) is 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

What is the SMILES notation for 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The canonical SMILES for 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)nc(NCCCN4CCCC4)nc23)c(O)[nH]1.

What is the InChIKey of 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The InChIKey is GQYKIFJSGXVNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c29-16-11-13(18(30)24-16)10-14-12-22-28-17(14)25-19(26-20(28)23-15-4-5-15)21-6-3-9-27-7-1-2-8-27/h10-12,15,24,29-30H,1-9H2,(H,21,23,26).

What are the key properties of 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 410.48 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137131801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).