N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C40H40F2N8O3 — CID 59452561

IUPACN-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H40F2N8O3/c1-5-53-34-24-27(49-21-19-48(20-22-49)25(2)3)13-14-31(34)44-40-43-17-16-32(45-40)38-36(46-35-11-6-7-18-50(35)38)26-12-15-33(52-4)28(23-26)39(51)47-37-29(41)9-8-10-30(37)42/h6-18,23-25H,5,19-22H2,1-4H3,(H,47,51)(H,43,44,45)
InChIKeyGGCSJXJBJIBXQQ-UHFFFAOYSA-N
MW718.81 g/mol
LogP7.67
Rot. Bonds11

About N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59452561) has the molecular formula C40H40F2N8O3 and a molecular weight of 718.81 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
PubChem CID59452561
Molecular FormulaC40H40F2N8O3
Molecular Weight718.81 g/mol
Exact Mass718.32
IUPAC NameN-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H40F2N8O3/c1-5-53-34-24-27(49-21-19-48(20-22-49)25(2)3)13-14-31(34)44-40-43-17-16-32(45-40)38-36(46-35-11-6-7-18-50(35)38)26-12-15-33(52-4)28(23-26)39(51)47-37-29(41)9-8-10-30(37)42/h6-18,23-25H,5,19-22H2,1-4H3,(H,47,51)(H,43,44,45)
InChIKeyGGCSJXJBJIBXQQ-UHFFFAOYSA-N
XLogP7.67
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59452561) is N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is CCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The InChIKey is GGCSJXJBJIBXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N8O3/c1-5-53-34-24-27(49-21-19-48(20-22-49)25(2)3)13-14-31(34)44-40-43-17-16-32(45-40)38-36(46-35-11-6-7-18-50(35)38)26-12-15-33(52-4)28(23-26)39(51)47-37-29(41)9-8-10-30(37)42/h6-18,23-25H,5,19-22H2,1-4H3,(H,47,51)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 718.81 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59452561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).