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

C43H45F2N9O5S — CID 59452946

IUPACN-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N9O5S/c1-27-24-34(37(59-3)26-35(27)52-18-14-29(15-19-52)51-20-22-53(23-21-51)60(4,56)57)48-43-46-16-13-33(47-43)41-39(49-38-10-5-6-17-54(38)41)28-11-12-36(58-2)30(25-28)42(55)50-40-31(44)8-7-9-32(40)45/h5-13,16-17,24-26,29H,14-15,18-23H2,1-4H3,(H,50,55)(H,46,47,48)
InChIKeyZOOGGHBABIUELM-UHFFFAOYSA-N
MW837.95 g/mol
LogP6.60
Rot. Bonds11

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

N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452946) has the molecular formula C43H45F2N9O5S and a molecular weight of 837.95 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]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-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452946
Molecular FormulaC43H45F2N9O5S
Molecular Weight837.95 g/mol
Exact Mass837.32
IUPAC NameN-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N9O5S/c1-27-24-34(37(59-3)26-35(27)52-18-14-29(15-19-52)51-20-22-53(23-21-51)60(4,56)57)48-43-46-16-13-33(47-43)41-39(49-38-10-5-6-17-54(38)41)28-11-12-36(58-2)30(25-28)42(55)50-40-31(44)8-7-9-32(40)45/h5-13,16-17,24-26,29H,14-15,18-23H2,1-4H3,(H,50,55)(H,46,47,48)
InChIKeyZOOGGHBABIUELM-UHFFFAOYSA-N
XLogP6.60
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.95
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]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-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452946) is N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]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-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]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-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is ZOOGGHBABIUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N9O5S/c1-27-24-34(37(59-3)26-35(27)52-18-14-29(15-19-52)51-20-22-53(23-21-51)60(4,56)57)48-43-46-16-13-33(47-43)41-39(49-38-10-5-6-17-54(38)41)28-11-12-36(58-2)30(25-28)42(55)50-40-31(44)8-7-9-32(40)45/h5-13,16-17,24-26,29H,14-15,18-23H2,1-4H3,(H,50,55)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 837.95 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-5-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).