6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine

C54H65N13O4 — CID 135172334

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine
SMILES[H]/N=C(/c1c(N(Cc2ccc(OCCC(C)/C(=N\[H])c3c(NCc4ccc(OC)cc4)cc(-c4cccnc4OCC)nc3NC)cc2)Cc2cnn(C)n2)cc(-c2cccnc2OCC)nc1NC)C(C)C
InChIInChI=1S/C54H65N13O4/c1-10-69-53-41(14-12-25-59-53)43-28-45(61-30-36-16-20-39(68-9)21-17-36)47(51(57-6)63-43)50(56)35(5)24-27-71-40-22-18-37(19-23-40)32-67(33-38-31-62-66(8)65-38)46-29-44(42-15-13-26-60-54(42)70-11-2)64-52(58-7)48(46)49(55)34(3)4/h12-23,25-26,28-29,31,34-35,55-56H,10-11,24,27,30,32-33H2,1-9H3,(H,58,64)(H2,57,61,63)/b55-49+,56-50+
InChIKeyYTBMUWPRGCIBHJ-XZWOLSSUSA-N
MW960.20 g/mol
LogP9.93
Rot. Bonds25

About 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine

6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine (PubChem CID 135172334) has the molecular formula C54H65N13O4 and a molecular weight of 960.20 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine
PubChem CID135172334
Molecular FormulaC54H65N13O4
Molecular Weight960.20 g/mol
Exact Mass959.53
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine
SMILES[H]/N=C(/c1c(N(Cc2ccc(OCCC(C)/C(=N\[H])c3c(NCc4ccc(OC)cc4)cc(-c4cccnc4OCC)nc3NC)cc2)Cc2cnn(C)n2)cc(-c2cccnc2OCC)nc1NC)C(C)C
InChIInChI=1S/C54H65N13O4/c1-10-69-53-41(14-12-25-59-53)43-28-45(61-30-36-16-20-39(68-9)21-17-36)47(51(57-6)63-43)50(56)35(5)24-27-71-40-22-18-37(19-23-40)32-67(33-38-31-62-66(8)65-38)46-29-44(42-15-13-26-60-54(42)70-11-2)64-52(58-7)48(46)49(55)34(3)4/h12-23,25-26,28-29,31,34-35,55-56H,10-11,24,27,30,32-33H2,1-9H3,(H,58,64)(H2,57,61,63)/b55-49+,56-50+
InChIKeyYTBMUWPRGCIBHJ-XZWOLSSUSA-N
XLogP9.93
TPSA206.22 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.20
LogP ≤ 59.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine (CID 135172334) is 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine is [H]/N=C(/c1c(N(Cc2ccc(OCCC(C)/C(=N\[H])c3c(NCc4ccc(OC)cc4)cc(-c4cccnc4OCC)nc3NC)cc2)Cc2cnn(C)n2)cc(-c2cccnc2OCC)nc1NC)C(C)C.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine?
The InChIKey is YTBMUWPRGCIBHJ-XZWOLSSUSA-N. The full InChI is InChI=1S/C54H65N13O4/c1-10-69-53-41(14-12-25-59-53)43-28-45(61-30-36-16-20-39(68-9)21-17-36)47(51(57-6)63-43)50(56)35(5)24-27-71-40-22-18-37(19-23-40)32-67(33-38-31-62-66(8)65-38)46-29-44(42-15-13-26-60-54(42)70-11-2)64-52(58-7)48(46)49(55)34(3)4/h12-23,25-26,28-29,31,34-35,55-56H,10-11,24,27,30,32-33H2,1-9H3,(H,58,64)(H2,57,61,63)/b55-49+,56-50+.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine?
6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine has a molecular weight of 960.20 g/mol, XLogP of 9.93, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[4-[4-[[[6-(2-ethoxy-3-pyridinyl)-2-(methylamino)-3-(2-methylpropanimidoyl)-4-pyridinyl]-[(2-methyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylbutanimidoyl]-4-N-[(4-methoxyphenyl)methyl]-2-N-methylpyridine-2,4-diamine is sourced from PubChem (CID 135172334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).