N-(2,6-difluorophenyl)-3-[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

C42H43F2N9O4S — CID 59452950

IUPACN-(2,6-difluorophenyl)-3-[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(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H43F2N9O4S/c1-27-24-34(36(57-2)26-35(27)51-18-14-30(15-19-51)50-20-22-52(23-21-50)58(3,55)56)47-42-45-16-13-33(46-42)40-38(48-37-12-4-5-17-53(37)40)28-8-6-9-29(25-28)41(54)49-39-31(43)10-7-11-32(39)44/h4-13,16-17,24-26,30H,14-15,18-23H2,1-3H3,(H,49,54)(H,45,46,47)
InChIKeyIPFPMJCFPRMCII-UHFFFAOYSA-N
MW807.93 g/mol
LogP6.60
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[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)-3-[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 59452950) has the molecular formula C42H43F2N9O4S and a molecular weight of 807.93 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[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)-3-[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 CID59452950
Molecular FormulaC42H43F2N9O4S
Molecular Weight807.93 g/mol
Exact Mass807.31
IUPAC NameN-(2,6-difluorophenyl)-3-[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(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H43F2N9O4S/c1-27-24-34(36(57-2)26-35(27)51-18-14-30(15-19-51)50-20-22-52(23-21-50)58(3,55)56)47-42-45-16-13-33(46-42)40-38(48-37-12-4-5-17-53(37)40)28-8-6-9-29(25-28)41(54)49-39-31(43)10-7-11-32(39)44/h4-13,16-17,24-26,30H,14-15,18-23H2,1-3H3,(H,49,54)(H,45,46,47)
InChIKeyIPFPMJCFPRMCII-UHFFFAOYSA-N
XLogP6.60
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.93
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[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)-3-[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 59452950) is N-(2,6-difluorophenyl)-3-[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)-3-[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)-3-[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(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[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 IPFPMJCFPRMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N9O4S/c1-27-24-34(36(57-2)26-35(27)51-18-14-30(15-19-51)50-20-22-52(23-21-50)58(3,55)56)47-42-45-16-13-33(46-42)40-38(48-37-12-4-5-17-53(37)40)28-8-6-9-29(25-28)41(54)49-39-31(43)10-7-11-32(39)44/h4-13,16-17,24-26,30H,14-15,18-23H2,1-3H3,(H,49,54)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-3-[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)-3-[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 807.93 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[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 59452950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).