3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile

C21H35N9O2 — CID 139889838

About 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile

3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 139889838) has the molecular formula C21H35N9O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
• PubChem CID: 139889838
• Molecular Formula: C21H35N9O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.29
• IUPAC Name: 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
• SMILES: CC(C)/N=C1\NC=NC(NC(C)C)(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)N1
• InChI: InChI=1S/C21H35N9O2/c1-15(2)25-20-23-14-24-21(27-20,26-16(3)4)29-12-10-28(11-13-29)19(32)17-6-5-9-30(17)18(31)7-8-22/h14-17,26H,5-7,9-13H2,1-4H3,(H2,23,24,25,27)
• InChIKey: CABMPMFJXQWACH-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?

The IUPAC name of 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile (CID 139889838) is 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile.

What is the SMILES notation for 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?

The canonical SMILES for 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile is CC(C)/N=C1\NC=NC(NC(C)C)(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)N1.

What is the InChIKey of 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?

The InChIKey is CABMPMFJXQWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9O2/c1-15(2)25-20-23-14-24-21(27-20,26-16(3)4)29-12-10-28(11-13-29)19(32)17-6-5-9-30(17)18(31)7-8-22/h14-17,26H,5-7,9-13H2,1-4H3,(H2,23,24,25,27).

What are the key properties of 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?

3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 445.57 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 139889838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).