2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine

C22H34N8O — CID 174037702

About 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine

2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine (PubChem CID 174037702) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine.

Molecular Properties

• Compound Name: 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine
• PubChem CID: 174037702
• Molecular Formula: C22H34N8O
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.29
• IUPAC Name: 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine
• SMILES: CC(N)=C/C(CNc1nc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12)=N/C1CC1
• InChI: InChI=1S/C22H34N8O/c1-14(2)19-13-25-30-20(19)27-22(31-18-7-9-29(4)10-8-18)28-21(30)24-12-17(11-15(3)23)26-16-5-6-16/h11,13-14,16,18H,5-10,12,23H2,1-4H3,(H,24,27,28)/b15-11?,26-17-
• InChIKey: PQZURVUPWQEKMO-UYNNYRJWSA-N
• XLogP: 2.60
• TPSA: 105.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine?

The IUPAC name of 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine (CID 174037702) is 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine.

What is the SMILES notation for 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine?

The canonical SMILES for 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine is CC(N)=C/C(CNc1nc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12)=N/C1CC1.

What is the InChIKey of 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine?

The InChIKey is PQZURVUPWQEKMO-UYNNYRJWSA-N. The full InChI is InChI=1S/C22H34N8O/c1-14(2)19-13-25-30-20(19)27-22(31-18-7-9-29(4)10-8-18)28-21(30)24-12-17(11-15(3)23)26-16-5-6-16/h11,13-14,16,18H,5-10,12,23H2,1-4H3,(H,24,27,28)/b15-11?,26-17-.

What are the key properties of 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine?

2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine has a molecular weight of 426.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylimino-1-N-[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]pent-3-ene-1,4-diamine is sourced from PubChem (CID 174037702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).