1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea

C43H58N10O2 — CID 137151261

About 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea

1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea (PubChem CID 137151261) has the molecular formula C43H58N10O2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
• PubChem CID: 137151261
• Molecular Formula: C43H58N10O2
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.47
• IUPAC Name: 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
• SMILES: [H]/N=C(/C/C(=N\c1cccc(CN2CCN(C)CC2)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C43H58N10O2/c1-29-11-9-12-30(2)53(29)42-49-48-40-20-17-33(28-52(40)42)55-37-19-18-36(34-15-7-8-16-35(34)37)46-41(54)47-39(26-38(44)43(3,4)5)45-32-14-10-13-31(25-32)27-51-23-21-50(6)22-24-51/h7-8,10,13-17,20,25,28-30,36-37,44H,9,11-12,18-19,21-24,26-27H2,1-6H3,(H2,45,46,47,54)/b44-38-
• InChIKey: MPDZESZMXFFZHX-XUMWXMTGSA-N
• XLogP: 7.68
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea?

The IUPAC name of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea (CID 137151261) is 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea.

What is the SMILES notation for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea?

The canonical SMILES for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea is [H]/N=C(/C/C(=N\c1cccc(CN2CCN(C)CC2)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)C(C)(C)C.

What is the InChIKey of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea?

The InChIKey is MPDZESZMXFFZHX-XUMWXMTGSA-N. The full InChI is InChI=1S/C43H58N10O2/c1-29-11-9-12-30(2)53(29)42-49-48-40-20-17-33(28-52(40)42)55-37-19-18-36(34-15-7-8-16-35(34)37)46-41(54)47-39(26-38(44)43(3,4)5)45-32-14-10-13-31(25-32)27-51-23-21-50(6)22-24-51/h7-8,10,13-17,20,25,28-30,36-37,44H,9,11-12,18-19,21-24,26-27H2,1-6H3,(H2,45,46,47,54)/b44-38-.

What are the key properties of 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea?

1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea has a molecular weight of 747.00 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea is sourced from PubChem (CID 137151261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).