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

C38H36F2N8O2 — CID 59452739

IUPACN-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCN(C)CC4)c3C)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C38H36F2N8O2/c1-24-26(23-47-20-18-46(2)19-21-47)8-6-11-30(24)42-38-41-16-15-31(43-38)36-34(44-33-12-4-5-17-48(33)36)25-13-14-32(50-3)27(22-25)37(49)45-35-28(39)9-7-10-29(35)40/h4-17,22H,18-21,23H2,1-3H3,(H,45,49)(H,41,42,43)
InChIKeyQMAMRLUBMABUFB-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.80
Rot. Bonds9

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

N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452739) has the molecular formula C38H36F2N8O2 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452739
Molecular FormulaC38H36F2N8O2
Molecular Weight674.76 g/mol
Exact Mass674.29
IUPAC NameN-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCN(C)CC4)c3C)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C38H36F2N8O2/c1-24-26(23-47-20-18-46(2)19-21-47)8-6-11-30(24)42-38-41-16-15-31(43-38)36-34(44-33-12-4-5-17-48(33)36)25-13-14-32(50-3)27(22-25)37(49)45-35-28(39)9-7-10-29(35)40/h4-17,22H,18-21,23H2,1-3H3,(H,45,49)(H,41,42,43)
InChIKeyQMAMRLUBMABUFB-UHFFFAOYSA-N
XLogP6.80
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452739) is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCN(C)CC4)c3C)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is QMAMRLUBMABUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O2/c1-24-26(23-47-20-18-46(2)19-21-47)8-6-11-30(24)42-38-41-16-15-31(43-38)36-34(44-33-12-4-5-17-48(33)36)25-13-14-32(50-3)27(22-25)37(49)45-35-28(39)9-7-10-29(35)40/h4-17,22H,18-21,23H2,1-3H3,(H,45,49)(H,41,42,43).
What are the key properties of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 674.76 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).