N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C35H47N9O5 — CID 122632865

IUPACN-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOCCOCCOCCn1nc(C)c(NC(=O)c2ccn3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc2-3)c1C
InChIInChI=1S/C35H47N9O5/c1-24-32(25(2)44(40-24)16-17-48-20-21-49-19-18-46-4)38-34(45)28-10-11-43-30(28)9-6-26-23-36-35(39-33(26)43)37-29-8-7-27(22-31(29)47-5)42-14-12-41(3)13-15-42/h7-8,10-11,22-23H,6,9,12-21H2,1-5H3,(H,38,45)(H,36,37,39)
InChIKeyUFIJTGYZCFZMPA-UHFFFAOYSA-N
MW673.82 g/mol
LogP3.62
Rot. Bonds15

About N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 122632865) has the molecular formula C35H47N9O5 and a molecular weight of 673.82 g/mol. Its IUPAC name is N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID122632865
Molecular FormulaC35H47N9O5
Molecular Weight673.82 g/mol
Exact Mass673.37
IUPAC NameN-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOCCOCCOCCn1nc(C)c(NC(=O)c2ccn3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc2-3)c1C
InChIInChI=1S/C35H47N9O5/c1-24-32(25(2)44(40-24)16-17-48-20-21-49-19-18-46-4)38-34(45)28-10-11-43-30(28)9-6-26-23-36-35(39-33(26)43)37-29-8-7-27(22-31(29)47-5)42-14-12-41(3)13-15-42/h7-8,10-11,22-23H,6,9,12-21H2,1-5H3,(H,38,45)(H,36,37,39)
InChIKeyUFIJTGYZCFZMPA-UHFFFAOYSA-N
XLogP3.62
TPSA133.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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
US10774086, Example 24
CID 139465947
9-(2,6-Dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-((2R,6S)-2,6-dimethylmorpholino)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571818
N-[4-Methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 73292362
US9951086, Example 267
CID 118182681
6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
CID 118224427

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 122632865) is N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COCCOCCOCCn1nc(C)c(NC(=O)c2ccn3c2CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc2-3)c1C.
What is the InChIKey of N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is UFIJTGYZCFZMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O5/c1-24-32(25(2)44(40-24)16-17-48-20-21-49-19-18-46-4)38-34(45)28-10-11-43-30(28)9-6-26-23-36-35(39-33(26)43)37-29-8-7-27(22-31(29)47-5)42-14-12-41(3)13-15-42/h7-8,10-11,22-23H,6,9,12-21H2,1-5H3,(H,38,45)(H,36,37,39).
What are the key properties of N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 673.82 g/mol, XLogP of 3.62, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazol-4-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 122632865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).