N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C33H37N7O4 — CID 122632895

About N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632895) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 122632895
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: COCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)-n3ccc(C(=O)Nc5c(C)cccc5C)c3CC4)c(OC)c2)CC1
• InChI: InChI=1S/C33H37N7O4/c1-21-6-5-7-22(2)30(21)36-32(42)25-12-13-40-27(25)11-8-23-19-34-33(37-31(23)40)35-26-10-9-24(18-28(26)44-4)38-14-16-39(17-15-38)29(41)20-43-3/h5-7,9-10,12-13,18-19H,8,11,14-17,20H2,1-4H3,(H,36,42)(H,34,35,37)
• InChIKey: XPORPDHLTHKBQR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632895) is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COCC(=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-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is XPORPDHLTHKBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-21-6-5-7-22(2)30(21)36-32(42)25-12-13-40-27(25)11-8-23-19-34-33(37-31(23)40)35-26-10-9-24(18-28(26)44-4)38-14-16-39(17-15-38)29(41)20-43-3/h5-7,9-10,12-13,18-19H,8,11,14-17,20H2,1-4H3,(H,36,42)(H,34,35,37).

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

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).