2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide

C36H32ClFN8O — CID 67161024

IUPAC2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6Cl)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C36H32ClFN8O/c1-2-44-19-21-45(22-20-44)27-14-12-25(13-15-27)41-36-39-17-16-30(42-36)34-33(43-31-11-3-4-18-46(31)34)24-7-5-8-26(23-24)40-35(47)32-28(37)9-6-10-29(32)38/h3-18,23H,2,19-22H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyTUYSUULRBVXYEO-UHFFFAOYSA-N
MW647.16 g/mol
LogP7.39
Rot. Bonds8

About 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide

2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide (PubChem CID 67161024) has the molecular formula C36H32ClFN8O and a molecular weight of 647.16 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide
PubChem CID67161024
Molecular FormulaC36H32ClFN8O
Molecular Weight647.16 g/mol
Exact Mass646.24
IUPAC Name2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6Cl)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C36H32ClFN8O/c1-2-44-19-21-45(22-20-44)27-14-12-25(13-15-27)41-36-39-17-16-30(42-36)34-33(43-31-11-3-4-18-46(31)34)24-7-5-8-26(23-24)40-35(47)32-28(37)9-6-10-29(32)38/h3-18,23H,2,19-22H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyTUYSUULRBVXYEO-UHFFFAOYSA-N
XLogP7.39
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.16
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide (CID 67161024) is 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6Cl)c5)nc5ccccn45)n3)cc2)CC1.
What is the InChIKey of 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide?
The InChIKey is TUYSUULRBVXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClFN8O/c1-2-44-19-21-45(22-20-44)27-14-12-25(13-15-27)41-36-39-17-16-30(42-36)34-33(43-31-11-3-4-18-46(31)34)24-7-5-8-26(23-24)40-35(47)32-28(37)9-6-10-29(32)38/h3-18,23H,2,19-22H2,1H3,(H,40,47)(H,39,41,42).
What are the key properties of 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide?
2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide has a molecular weight of 647.16 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-6-fluorobenzamide is sourced from PubChem (CID 67161024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).