N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C35H34N8OS — CID 46886325

IUPACN-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C35H34N8OS/c1-2-41-17-19-42(20-18-41)29-13-11-27(12-14-29)38-34-36-16-15-30(39-34)33-32(40-35-43(33)21-22-45-35)26-9-6-10-28(24-26)37-31(44)23-25-7-4-3-5-8-25/h3-16,21-22,24H,2,17-20,23H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyMBYBHGUQPPLBRD-UHFFFAOYSA-N
MW614.78 g/mol
LogP6.59
Rot. Bonds9

About N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 46886325) has the molecular formula C35H34N8OS and a molecular weight of 614.78 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID46886325
Molecular FormulaC35H34N8OS
Molecular Weight614.78 g/mol
Exact Mass614.26
IUPAC NameN-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C35H34N8OS/c1-2-41-17-19-42(20-18-41)29-13-11-27(12-14-29)38-34-36-16-15-30(39-34)33-32(40-35-43(33)21-22-45-35)26-9-6-10-28(24-26)37-31(44)23-25-7-4-3-5-8-25/h3-16,21-22,24H,2,17-20,23H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyMBYBHGUQPPLBRD-UHFFFAOYSA-N
XLogP6.59
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 56.59
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-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 46886325) is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is MBYBHGUQPPLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8OS/c1-2-41-17-19-42(20-18-41)29-13-11-27(12-14-29)38-34-36-16-15-30(39-34)33-32(40-35-43(33)21-22-45-35)26-9-6-10-28(24-26)37-31(44)23-25-7-4-3-5-8-25/h3-16,21-22,24H,2,17-20,23H2,1H3,(H,37,44)(H,36,38,39).
What are the key properties of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 614.78 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 46886325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).