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

C37H34F2N8O4S — CID 59452843

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H34F2N8O4S/c1-23-20-29(31(51-2)22-30(23)45-16-18-46(19-17-45)52(3,49)50)42-37-40-14-13-28(41-37)35-33(43-32-12-4-5-15-47(32)35)24-8-6-9-25(21-24)36(48)44-34-26(38)10-7-11-27(34)39/h4-15,20-22H,16-19H2,1-3H3,(H,44,48)(H,40,41,42)
InChIKeyNLPVVRIYZYTTIS-UHFFFAOYSA-N
MW724.79 g/mol
LogP6.13
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452843) has the molecular formula C37H34F2N8O4S and a molecular weight of 724.79 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452843
Molecular FormulaC37H34F2N8O4S
Molecular Weight724.79 g/mol
Exact Mass724.24
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H34F2N8O4S/c1-23-20-29(31(51-2)22-30(23)45-16-18-46(19-17-45)52(3,49)50)42-37-40-14-13-28(41-37)35-33(43-32-12-4-5-15-47(32)35)24-8-6-9-25(21-24)36(48)44-34-26(38)10-7-11-27(34)39/h4-15,20-22H,16-19H2,1-3H3,(H,44,48)(H,40,41,42)
InChIKeyNLPVVRIYZYTTIS-UHFFFAOYSA-N
XLogP6.13
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452791
N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59860271
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452719
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452832
N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59452582
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452695
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71044057
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71165205
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452746
2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid
CID 68668514
N-(2,3-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 68723000

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452843) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCN(S(C)(=O)=O)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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is NLPVVRIYZYTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O4S/c1-23-20-29(31(51-2)22-30(23)45-16-18-46(19-17-45)52(3,49)50)42-37-40-14-13-28(41-37)35-33(43-32-12-4-5-15-47(32)35)24-8-6-9-25(21-24)36(48)44-34-26(38)10-7-11-27(34)39/h4-15,20-22H,16-19H2,1-3H3,(H,44,48)(H,40,41,42).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 724.79 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).