4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide

C35H39N9O3 — CID 44624508

IUPAC4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCN(CCO)CC5)cc4)c4nccn4n3)c2C)cc1
InChIInChI=1S/C35H39N9O3/c1-4-41(3)28-14-10-25(11-15-28)34(46)38-30-7-5-6-29(24(30)2)31-39-32(33-36-16-17-44(33)40-31)37-27-12-8-26(9-13-27)35(47)43-20-18-42(19-21-43)22-23-45/h5-17,45H,4,18-23H2,1-3H3,(H,38,46)(H,37,39,40)
InChIKeyAHMONBBXXPNERQ-UHFFFAOYSA-N
MW633.76 g/mol
LogP4.30
Rot. Bonds10

About 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide

4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 44624508) has the molecular formula C35H39N9O3 and a molecular weight of 633.76 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide
PubChem CID44624508
Molecular FormulaC35H39N9O3
Molecular Weight633.76 g/mol
Exact Mass633.32
IUPAC Name4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCN(CCO)CC5)cc4)c4nccn4n3)c2C)cc1
InChIInChI=1S/C35H39N9O3/c1-4-41(3)28-14-10-25(11-15-28)34(46)38-30-7-5-6-29(24(30)2)31-39-32(33-36-16-17-44(33)40-31)37-27-12-8-26(9-13-27)35(47)43-20-18-42(19-21-43)22-23-45/h5-17,45H,4,18-23H2,1-3H3,(H,38,46)(H,37,39,40)
InChIKeyAHMONBBXXPNERQ-UHFFFAOYSA-N
XLogP4.30
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.76
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide (CID 44624508) is 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide is CCN(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCN(CCO)CC5)cc4)c4nccn4n3)c2C)cc1.
What is the InChIKey of 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is AHMONBBXXPNERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O3/c1-4-41(3)28-14-10-25(11-15-28)34(46)38-30-7-5-6-29(24(30)2)31-39-32(33-36-16-17-44(33)40-31)37-27-12-8-26(9-13-27)35(47)43-20-18-42(19-21-43)22-23-45/h5-17,45H,4,18-23H2,1-3H3,(H,38,46)(H,37,39,40).
What are the key properties of 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide?
4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 633.76 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-N-[3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 44624508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).