N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide

C24H30N8O — CID 88584514

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 88584514) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 88584514
• Molecular Formula: C24H30N8O
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.25
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide
• SMILES: [H]/N=C/C=C(/C)N(C)Cc1ccc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)nn2)cc1
• InChI: InChI=1S/C24H30N8O/c1-16-11-23(26)28-18(3)21(16)12-27-24(33)22-15-32(30-29-22)14-20-7-5-19(6-8-20)13-31(4)17(2)9-10-25/h5-11,15,25H,12-14H2,1-4H3,(H2,26,28)(H,27,33)/b17-9-,25-10+
• InChIKey: SZZIUVIUAVWMNX-MZMCPQDESA-N
• XLogP: 2.84
• TPSA: 125.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide (CID 88584514) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide is [H]/N=C/C=C(/C)N(C)Cc1ccc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)nn2)cc1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide?

The InChIKey is SZZIUVIUAVWMNX-MZMCPQDESA-N. The full InChI is InChI=1S/C24H30N8O/c1-16-11-23(26)28-18(3)21(16)12-27-24(33)22-15-32(30-29-22)14-20-7-5-19(6-8-20)13-31(4)17(2)9-10-25/h5-11,15,25H,12-14H2,1-4H3,(H2,26,28)(H,27,33)/b17-9-,25-10+.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[[[(Z)-4-iminobut-2-en-2-yl]-methylamino]methyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 88584514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).