N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C34H40N8O3 — CID 122632875

About N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632875) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 122632875
• Molecular Formula: C34H40N8O3
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.32
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: CCNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)-n3ccc(C(=O)Nc5c(C)cccc5C)c3CC4)c(OC)c2)CC1
• InChI: InChI=1S/C34H40N8O3/c1-5-35-21-30(43)41-17-15-40(16-18-41)25-10-11-27(29(19-25)45-4)37-34-36-20-24-9-12-28-26(13-14-42(28)32(24)39-34)33(44)38-31-22(2)7-6-8-23(31)3/h6-8,10-11,13-14,19-20,35H,5,9,12,15-18,21H2,1-4H3,(H,38,44)(H,36,37,39)
• InChIKey: MAICGJMKXSLUPA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632875) is N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is CCNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)-n3ccc(C(=O)Nc5c(C)cccc5C)c3CC4)c(OC)c2)CC1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is MAICGJMKXSLUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-5-35-21-30(43)41-17-15-40(16-18-41)25-10-11-27(29(19-25)45-4)37-34-36-20-24-9-12-28-26(13-14-42(28)32(24)39-34)33(44)38-31-22(2)7-6-8-23(31)3/h6-8,10-11,13-14,19-20,35H,5,9,12,15-18,21H2,1-4H3,(H,38,44)(H,36,37,39).

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).