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

C39H38F2N8O2 — CID 59452951

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OCC)c2)CC1
InChIInChI=1S/C39H38F2N8O2/c1-3-18-47-20-22-48(23-21-47)28-14-15-31(33(25-28)51-4-2)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-19-49(34)37)26-9-7-10-27(24-26)38(50)46-36-29(40)11-8-12-30(36)41/h5-17,19,24-25H,3-4,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44)
InChIKeyWTZZACMDNGPGTM-UHFFFAOYSA-N
MW688.78 g/mol
LogP7.66
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452951) has the molecular formula C39H38F2N8O2 and a molecular weight of 688.78 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452951
Molecular FormulaC39H38F2N8O2
Molecular Weight688.78 g/mol
Exact Mass688.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OCC)c2)CC1
InChIInChI=1S/C39H38F2N8O2/c1-3-18-47-20-22-48(23-21-47)28-14-15-31(33(25-28)51-4-2)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-19-49(34)37)26-9-7-10-27(24-26)38(50)46-36-29(40)11-8-12-30(36)41/h5-17,19,24-25H,3-4,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44)
InChIKeyWTZZACMDNGPGTM-UHFFFAOYSA-N
XLogP7.66
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 57.66
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-propylpiperazin-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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452951) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6c(F)cccc6F)c5)nc5ccccn45)n3)c(OCC)c2)CC1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is WTZZACMDNGPGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N8O2/c1-3-18-47-20-22-48(23-21-47)28-14-15-31(33(25-28)51-4-2)43-39-42-17-16-32(44-39)37-35(45-34-13-5-6-19-49(34)37)26-9-7-10-27(24-26)38(50)46-36-29(40)11-8-12-30(36)41/h5-17,19,24-25H,3-4,18,20-23H2,1-2H3,(H,46,50)(H,42,43,44).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-(4-propylpiperazin-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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 688.78 g/mol, XLogP of 7.66, 11 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-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).