1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen

C25H30N8O — CID 145106253

About 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen

1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen (PubChem CID 145106253) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
• PubChem CID: 145106253
• Molecular Formula: C25H30N8O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen
• SMILES: [H]/N=C/c1cc(NC(=O)NC2CCN(Cc3ccccc3C#N)C2)ncc1Nc1ccnc(C)c1.[H][H].[H][H]
• InChI: InChI=1S/C25H26N8O.2H2/c1-17-10-21(6-8-28-17)30-23-14-29-24(11-20(23)13-27)32-25(34)31-22-7-9-33(16-22)15-19-5-3-2-4-18(19)12-26;;/h2-6,8,10-11,13-14,22,27H,7,9,15-16H2,1H3,(H,28,30)(H2,29,31,32,34);2*1H/b27-13+
• InChIKey: CMBAJTMPFAHICF-XFTXNCKTSA-N
• XLogP: 4.29
• TPSA: 129.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
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 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?

The IUPAC name of 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen (CID 145106253) is 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen.

What is the SMILES notation for 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?

The canonical SMILES for 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen is [H]/N=C/c1cc(NC(=O)NC2CCN(Cc3ccccc3C#N)C2)ncc1Nc1ccnc(C)c1.[H][H].[H][H].

What is the InChIKey of 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?

The InChIKey is CMBAJTMPFAHICF-XFTXNCKTSA-N. The full InChI is InChI=1S/C25H26N8O.2H2/c1-17-10-21(6-8-28-17)30-23-14-29-24(11-20(23)13-27)32-25(34)31-22-7-9-33(16-22)15-19-5-3-2-4-18(19)12-26;;/h2-6,8,10-11,13-14,22,27H,7,9,15-16H2,1H3,(H,28,30)(H2,29,31,32,34);2*1H/b27-13+;;.

What are the key properties of 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen?

1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen has a molecular weight of 458.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-3-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]urea;molecular hydrogen is sourced from PubChem (CID 145106253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).