N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

C35H38FN7O3 — CID 126740009

IUPACN-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(N2CCN(C(=O)C3CC(F)C3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C35H38FN7O3/c1-21-5-4-6-22(2)31(21)39-33(44)27-11-12-43-29(27)10-7-23-20-37-35(40-32(23)43)38-28-9-8-26(19-30(28)46-3)41-13-15-42(16-14-41)34(45)24-17-25(36)18-24/h4-6,8-9,11-12,19-20,24-25H,7,10,13-18H2,1-3H3,(H,39,44)(H,37,38,40)
InChIKeyHHCRSAPTZFIAEK-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.38
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (PubChem CID 126740009) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
PubChem CID126740009
Molecular FormulaC35H38FN7O3
Molecular Weight623.73 g/mol
Exact Mass623.30
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
SMILESCOc1cc(N2CCN(C(=O)C3CC(F)C3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2
InChIInChI=1S/C35H38FN7O3/c1-21-5-4-6-22(2)31(21)39-33(44)27-11-12-43-29(27)10-7-23-20-37-35(40-32(23)43)38-28-9-8-26(19-30(28)46-3)41-13-15-42(16-14-41)34(45)24-17-25(36)18-24/h4-6,8-9,11-12,19-20,24-25H,7,10,13-18H2,1-3H3,(H,39,44)(H,37,38,40)
InChIKeyHHCRSAPTZFIAEK-UHFFFAOYSA-N
XLogP5.38
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide (CID 126740009) is N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is COc1cc(N2CCN(C(=O)C3CC(F)C3)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
The InChIKey is HHCRSAPTZFIAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-21-5-4-6-22(2)31(21)39-33(44)27-11-12-43-29(27)10-7-23-20-37-35(40-32(23)43)38-28-9-8-26(19-30(28)46-3)41-13-15-42(16-14-41)34(45)24-17-25(36)18-24/h4-6,8-9,11-12,19-20,24-25H,7,10,13-18H2,1-3H3,(H,39,44)(H,37,38,40).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide?
N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide has a molecular weight of 623.73 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[4-(3-fluorocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyanilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide is sourced from PubChem (CID 126740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).