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

C39H38F2N8O2 — CID 59452674

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(CCCN2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H38F2N8O2/c1-47-20-22-48(23-21-47)18-7-8-26-14-15-31(33(24-26)51-2)43-39-42-17-16-32(44-39)37-35(45-34-13-3-4-19-49(34)37)27-9-5-10-28(25-27)38(50)46-36-29(40)11-6-12-30(36)41/h3-6,9-17,19,24-25H,7-8,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44)
InChIKeyUOUIRSAMKHDQKN-UHFFFAOYSA-N
MW688.78 g/mol
LogP6.92
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452674) has the molecular formula C39H38F2N8O2 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452674
Molecular FormulaC39H38F2N8O2
Molecular Weight688.78 g/mol
Exact Mass688.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(CCCN2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H38F2N8O2/c1-47-20-22-48(23-21-47)18-7-8-26-14-15-31(33(24-26)51-2)43-39-42-17-16-32(44-39)37-35(45-34-13-3-4-19-49(34)37)27-9-5-10-28(25-27)38(50)46-36-29(40)11-6-12-30(36)41/h3-6,9-17,19,24-25H,7-8,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44)
InChIKeyUOUIRSAMKHDQKN-UHFFFAOYSA-N
XLogP6.92
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 56.92
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)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452674) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(CCCN2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is UOUIRSAMKHDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O2/c1-47-20-22-48(23-21-47)18-7-8-26-14-15-31(33(24-26)51-2)43-39-42-17-16-32(44-39)37-35(45-34-13-3-4-19-49(34)37)27-9-5-10-28(25-27)38(50)46-36-29(40)11-6-12-30(36)41/h3-6,9-17,19,24-25H,7-8,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 688.78 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).