N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C40H40F2N8O3 — CID 59452790

IUPACN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C40H40F2N8O3/c1-4-53-33-14-12-27(25-28(33)39(51)47-37-29(41)8-7-9-30(37)42)36-38(50-18-6-5-10-35(50)46-36)32-15-17-43-40(45-32)44-31-13-11-26(24-34(31)52-3)16-19-49-22-20-48(2)21-23-49/h5-15,17-18,24-25H,4,16,19-23H2,1-3H3,(H,47,51)(H,43,44,45)
InChIKeyDREHWHRYPXJTBI-UHFFFAOYSA-N
MW718.81 g/mol
LogP6.93
Rot. Bonds12

About N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452790) has the molecular formula C40H40F2N8O3 and a molecular weight of 718.81 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452790
Molecular FormulaC40H40F2N8O3
Molecular Weight718.81 g/mol
Exact Mass718.32
IUPAC NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C40H40F2N8O3/c1-4-53-33-14-12-27(25-28(33)39(51)47-37-29(41)8-7-9-30(37)42)36-38(50-18-6-5-10-35(50)46-36)32-15-17-43-40(45-32)44-31-13-11-26(24-34(31)52-3)16-19-49-22-20-48(2)21-23-49/h5-15,17-18,24-25H,4,16,19-23H2,1-3H3,(H,47,51)(H,43,44,45)
InChIKeyDREHWHRYPXJTBI-UHFFFAOYSA-N
XLogP6.93
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452790) is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DREHWHRYPXJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N8O3/c1-4-53-33-14-12-27(25-28(33)39(51)47-37-29(41)8-7-9-30(37)42)36-38(50-18-6-5-10-35(50)46-36)32-15-17-43-40(45-32)44-31-13-11-26(24-34(31)52-3)16-19-49-22-20-48(2)21-23-49/h5-15,17-18,24-25H,4,16,19-23H2,1-3H3,(H,47,51)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 718.81 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).