N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C37H33F2N7O2 — CID 59452904

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H33F2N7O2/c1-23-21-27(48-26-15-19-45(2)20-16-26)12-13-30(23)41-37-40-17-14-31(42-37)35-33(43-32-11-3-4-18-46(32)35)24-7-5-8-25(22-24)36(47)44-34-28(38)9-6-10-29(34)39/h3-14,17-18,21-22,26H,15-16,19-20H2,1-2H3,(H,44,47)(H,40,41,42)
InChIKeyDKRYPHFBCYWHAB-UHFFFAOYSA-N
MW645.71 g/mol
LogP7.51
Rot. Bonds8

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452904) has the molecular formula C37H33F2N7O2 and a molecular weight of 645.71 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452904
Molecular FormulaC37H33F2N7O2
Molecular Weight645.71 g/mol
Exact Mass645.27
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H33F2N7O2/c1-23-21-27(48-26-15-19-45(2)20-16-26)12-13-30(23)41-37-40-17-14-31(42-37)35-33(43-32-11-3-4-18-46(32)35)24-7-5-8-25(22-24)36(47)44-34-28(38)9-6-10-29(34)39/h3-14,17-18,21-22,26H,15-16,19-20H2,1-2H3,(H,44,47)(H,40,41,42)
InChIKeyDKRYPHFBCYWHAB-UHFFFAOYSA-N
XLogP7.51
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452904) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]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-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1cc(OC2CCN(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-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DKRYPHFBCYWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N7O2/c1-23-21-27(48-26-15-19-45(2)20-16-26)12-13-30(23)41-37-40-17-14-31(42-37)35-33(43-32-11-3-4-18-46(32)35)24-7-5-8-25(22-24)36(47)44-34-28(38)9-6-10-29(34)39/h3-14,17-18,21-22,26H,15-16,19-20H2,1-2H3,(H,44,47)(H,40,41,42).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 645.71 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).