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

C41H55N9O2 — CID 137119531

IUPAC1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1cccc(CCN(C)CC)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C41H55N9O2/c1-7-48(6)24-22-29-14-12-15-30(25-29)43-37(26-36(42)41(3,4)5)45-39(51)44-34-19-20-35(33-17-9-8-16-32(33)34)52-31-18-21-38-46-47-40(50(38)27-31)49-23-11-10-13-28(49)2/h8-9,12,14-18,21,25,27-28,34-35,42H,7,10-11,13,19-20,22-24,26H2,1-6H3,(H2,43,44,45,51)/b42-36-
InChIKeyGAFXIRUKBMALRY-HCXVLTECSA-N
MW705.95 g/mol
LogP8.04
Rot. Bonds11

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

1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137119531) has the molecular formula C41H55N9O2 and a molecular weight of 705.95 g/mol. Its IUPAC name is 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID137119531
Molecular FormulaC41H55N9O2
Molecular Weight705.95 g/mol
Exact Mass705.45
IUPAC Name1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1cccc(CCN(C)CC)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C41H55N9O2/c1-7-48(6)24-22-29-14-12-15-30(25-29)43-37(26-36(42)41(3,4)5)45-39(51)44-34-19-20-35(33-17-9-8-16-32(33)34)52-31-18-21-38-46-47-40(50(38)27-31)49-23-11-10-13-28(49)2/h8-9,12,14-18,21,25,27-28,34-35,42H,7,10-11,13,19-20,22-24,26H2,1-6H3,(H2,43,44,45,51)/b42-36-
InChIKeyGAFXIRUKBMALRY-HCXVLTECSA-N
XLogP8.04
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Related Compounds

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CID 71585180
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CID 71585385
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CID 71603850

Frequently Asked Questions

What is the IUPAC name of 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137119531) is 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(/C/C(=N\c1cccc(CCN(C)CC)c1)NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)C(C)(C)C.
What is the InChIKey of 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is GAFXIRUKBMALRY-HCXVLTECSA-N. The full InChI is InChI=1S/C41H55N9O2/c1-7-48(6)24-22-29-14-12-15-30(25-29)43-37(26-36(42)41(3,4)5)45-39(51)44-34-19-20-35(33-17-9-8-16-32(33)34)52-31-18-21-38-46-47-40(50(38)27-31)49-23-11-10-13-28(49)2/h8-9,12,14-18,21,25,27-28,34-35,42H,7,10-11,13,19-20,22-24,26H2,1-6H3,(H2,43,44,45,51)/b42-36-.
What are the key properties of 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 705.95 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137119531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).