N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide

C36H36N8OS — CID 52934989

IUPACN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccc(C)s6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C36H36N8OS/c1-3-42-19-21-43(22-20-42)29-13-11-27(12-14-29)39-36-37-17-16-31(40-36)35-34(41-32-9-4-5-18-44(32)35)26-7-6-8-28(23-26)38-33(45)24-30-15-10-25(2)46-30/h4-18,23H,3,19-22,24H2,1-2H3,(H,38,45)(H,37,39,40)
InChIKeyXLEBSQYOQJQSNV-UHFFFAOYSA-N
MW628.81 g/mol
LogP6.89
Rot. Bonds9

About N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide (PubChem CID 52934989) has the molecular formula C36H36N8OS and a molecular weight of 628.81 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide
PubChem CID52934989
Molecular FormulaC36H36N8OS
Molecular Weight628.81 g/mol
Exact Mass628.27
IUPAC NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccc(C)s6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C36H36N8OS/c1-3-42-19-21-43(22-20-42)29-13-11-27(12-14-29)39-36-37-17-16-31(40-36)35-34(41-32-9-4-5-18-44(32)35)26-7-6-8-28(23-26)38-33(45)24-30-15-10-25(2)46-30/h4-18,23H,3,19-22,24H2,1-2H3,(H,38,45)(H,37,39,40)
InChIKeyXLEBSQYOQJQSNV-UHFFFAOYSA-N
XLogP6.89
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.89
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-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide?
The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide (CID 52934989) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide?
The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccc(C)s6)c5)nc5ccccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide?
The InChIKey is XLEBSQYOQJQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8OS/c1-3-42-19-21-43(22-20-42)29-13-11-27(12-14-29)39-36-37-17-16-31(40-36)35-34(41-32-9-4-5-18-44(32)35)26-7-6-8-28(23-26)38-33(45)24-30-15-10-25(2)46-30/h4-18,23H,3,19-22,24H2,1-2H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide?
N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide has a molecular weight of 628.81 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(5-methylthiophen-2-yl)acetamide is sourced from PubChem (CID 52934989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).