N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C39H54N10O5 — CID 122632877

IUPACN-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)-n3ccc(C(=O)Nc5c(CC)nn(CCOCCOCC)c5CC)c3CC4)c(OC)c2)CC1
InChIInChI=1S/C39H54N10O5/c1-6-30-36(32(7-2)49(45-30)20-21-54-23-22-53-9-4)43-38(51)29-14-15-48-33(29)13-10-27-25-41-39(44-37(27)48)42-31-12-11-28(24-34(31)52-5)46-16-18-47(19-17-46)35(50)26-40-8-3/h11-12,14-15,24-25,40H,6-10,13,16-23,26H2,1-5H3,(H,43,51)(H,41,42,44)
InChIKeyNIFYAXNEECFWPW-UHFFFAOYSA-N
MW742.93 g/mol
LogP4.00
Rot. Bonds18

About N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632877) has the molecular formula C39H54N10O5 and a molecular weight of 742.93 g/mol. Its IUPAC name is N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID122632877
Molecular FormulaC39H54N10O5
Molecular Weight742.93 g/mol
Exact Mass742.43
IUPAC NameN-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCCNCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)-n3ccc(C(=O)Nc5c(CC)nn(CCOCCOCC)c5CC)c3CC4)c(OC)c2)CC1
InChIInChI=1S/C39H54N10O5/c1-6-30-36(32(7-2)49(45-30)20-21-54-23-22-53-9-4)43-38(51)29-14-15-48-33(29)13-10-27-25-41-39(44-37(27)48)42-31-12-11-28(24-34(31)52-5)46-16-18-47(19-17-46)35(50)26-40-8-3/h11-12,14-15,24-25,40H,6-10,13,16-23,26H2,1-5H3,(H,43,51)(H,41,42,44)
InChIKeyNIFYAXNEECFWPW-UHFFFAOYSA-N
XLogP4.00
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide with MolForge

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Related Compounds

N-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632878
N-[3,5-diethyl-1-(oxetan-3-yl)pyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739967
N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039
N-(2-chloro-6-methylphenyl)-2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740128
sodium 2-[2-methyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxylate
CID 122625540
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739969
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632877) is N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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(CC)nn(CCOCCOCC)c5CC)c3CC4)c(OC)c2)CC1.
What is the InChIKey of N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is NIFYAXNEECFWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N10O5/c1-6-30-36(32(7-2)49(45-30)20-21-54-23-22-53-9-4)43-38(51)29-14-15-48-33(29)13-10-27-25-41-39(44-37(27)48)42-31-12-11-28(24-34(31)52-5)46-16-18-47(19-17-46)35(50)26-40-8-3/h11-12,14-15,24-25,40H,6-10,13,16-23,26H2,1-5H3,(H,43,51)(H,41,42,44).
What are the key properties of N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-2-[4-[4-[2-(ethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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 742.93 g/mol, XLogP of 4.00, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-diethylpyrazol-4-yl]-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 122632877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).