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

C37H34F2N8O2 — CID 59860279

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H34F2N8O2/c1-3-49-31-23-26(46-20-18-45(2)19-21-46)13-14-29(31)41-37-40-16-15-30(42-37)35-33(43-32-12-4-5-17-47(32)35)24-8-6-9-25(22-24)36(48)44-34-27(38)10-7-11-28(34)39/h4-17,22-23H,3,18-21H2,1-2H3,(H,44,48)(H,40,41,42)
InChIKeyPGUQUVFEUSASNX-UHFFFAOYSA-N
MW660.73 g/mol
LogP6.88
Rot. Bonds9

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59860279) has the molecular formula C37H34F2N8O2 and a molecular weight of 660.73 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-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-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59860279
Molecular FormulaC37H34F2N8O2
Molecular Weight660.73 g/mol
Exact Mass660.28
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C37H34F2N8O2/c1-3-49-31-23-26(46-20-18-45(2)19-21-46)13-14-29(31)41-37-40-16-15-30(42-37)35-33(43-32-12-4-5-17-47(32)35)24-8-6-9-25(22-24)36(48)44-34-27(38)10-7-11-28(34)39/h4-17,22-23H,3,18-21H2,1-2H3,(H,44,48)(H,40,41,42)
InChIKeyPGUQUVFEUSASNX-UHFFFAOYSA-N
XLogP6.88
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-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-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59860279) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-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-ethoxy-4-(4-methylpiperazin-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-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCN(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-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is PGUQUVFEUSASNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O2/c1-3-49-31-23-26(46-20-18-45(2)19-21-46)13-14-29(31)41-37-40-16-15-30(42-37)35-33(43-32-12-4-5-17-47(32)35)24-8-6-9-25(22-24)36(48)44-34-27(38)10-7-11-28(34)39/h4-17,22-23H,3,18-21H2,1-2H3,(H,44,48)(H,40,41,42).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 660.73 g/mol, XLogP of 6.88, 9 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-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59860279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).