N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C39H52N10O5 — CID 122632896

IUPACN-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C(=O)C5(C)CNC5)CC4)cc3OC)nc1-2
InChIInChI=1S/C39H52N10O5/c1-6-29-34(31(7-2)49(45-29)18-19-54-21-20-52-4)43-36(50)28-12-13-48-32(28)11-8-26-23-41-38(44-35(26)48)42-30-10-9-27(22-33(30)53-5)46-14-16-47(17-15-46)37(51)39(3)24-40-25-39/h9-10,12-13,22-23,40H,6-8,11,14-21,24-25H2,1-5H3,(H,43,50)(H,41,42,44)
InChIKeyMXNSCJTXGDERFI-UHFFFAOYSA-N
MW740.91 g/mol
LogP3.61
Rot. Bonds15

About N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632896) has the molecular formula C39H52N10O5 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID122632896
Molecular FormulaC39H52N10O5
Molecular Weight740.91 g/mol
Exact Mass740.41
IUPAC NameN-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C(=O)C5(C)CNC5)CC4)cc3OC)nc1-2
InChIInChI=1S/C39H52N10O5/c1-6-29-34(31(7-2)49(45-29)18-19-54-21-20-52-4)43-36(50)28-12-13-48-32(28)11-8-26-23-41-38(44-35(26)48)42-30-10-9-27(22-33(30)53-5)46-14-16-47(17-15-46)37(51)39(3)24-40-25-39/h9-10,12-13,22-23,40H,6-8,11,14-21,24-25H2,1-5H3,(H,43,50)(H,41,42,44)
InChIKeyMXNSCJTXGDERFI-UHFFFAOYSA-N
XLogP3.61
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
US11208696, Example 13
CID 122632889
US11208696, Example 14
CID 122632893
US9951086, Example 267
CID 118182681
N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 91971332
N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166626476
N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166627764
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166631274
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166631668
N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 166635092
5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one
CID 57691139
N-cyclohexyl-13-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxamide
CID 60150797

Frequently Asked Questions

What is the IUPAC name of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632896) is N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C(=O)C5(C)CNC5)CC4)cc3OC)nc1-2.
What is the InChIKey of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is MXNSCJTXGDERFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N10O5/c1-6-29-34(31(7-2)49(45-29)18-19-54-21-20-52-4)43-36(50)28-12-13-48-32(28)11-8-26-23-41-38(44-35(26)48)42-30-10-9-27(22-33(30)53-5)46-14-16-47(17-15-46)37(51)39(3)24-40-25-39/h9-10,12-13,22-23,40H,6-8,11,14-21,24-25H2,1-5H3,(H,43,50)(H,41,42,44).
What are the key properties of N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 740.91 g/mol, XLogP of 3.61, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]-2-[2-methoxy-4-[4-(3-methylazetidine-3-carbonyl)piperazin-1-yl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).