N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C29H34N8O3 — CID 122632870

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632870) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• PubChem CID: 122632870
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
• SMILES: COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)n[nH]c3C)c1CC2
• InChI: InChI=1S/C29H34N8O3/c1-17-26(18(2)35-34-17)32-28(38)22-11-14-37-24(22)8-5-19-16-30-29(33-27(19)37)31-23-7-6-21(15-25(23)39-4)40-20-9-12-36(3)13-10-20/h6-7,11,14-16,20H,5,8-10,12-13H2,1-4H3,(H,32,38)(H,34,35)(H,30,31,33)
• InChIKey: RBSYYTLLYXXFLX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 122.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632870) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)n[nH]c3C)c1CC2.

What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

The InChIKey is RBSYYTLLYXXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-17-26(18(2)35-34-17)32-28(38)22-11-14-37-24(22)8-5-19-16-30-29(33-27(19)37)31-23-7-6-21(15-25(23)39-4)40-20-9-12-36(3)13-10-20/h6-7,11,14-16,20H,5,8-10,12-13H2,1-4H3,(H,32,38)(H,34,35)(H,30,31,33).

What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).