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

C34H32N8O2S — CID 67005378

IUPACN-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)c1)c1ccccc1
InChIInChI=1S/C34H32N8O2S/c43-21-19-40-15-17-41(18-16-40)28-11-9-26(10-12-28)37-33-35-14-13-29(38-33)31-30(39-34-42(31)20-22-45-34)25-7-4-8-27(23-25)36-32(44)24-5-2-1-3-6-24/h1-14,20,22-23,43H,15-19,21H2,(H,36,44)(H,35,37,38)
InChIKeyHROKOAQCUIHVCK-UHFFFAOYSA-N
MW616.75 g/mol
LogP5.63
Rot. Bonds9

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

N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005378) has the molecular formula C34H32N8O2S and a molecular weight of 616.75 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005378
Molecular FormulaC34H32N8O2S
Molecular Weight616.75 g/mol
Exact Mass616.24
IUPAC NameN-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)c1)c1ccccc1
InChIInChI=1S/C34H32N8O2S/c43-21-19-40-15-17-41(18-16-40)28-11-9-26(10-12-28)37-33-35-14-13-29(38-33)31-30(39-34-42(31)20-22-45-34)25-7-4-8-27(23-25)36-32(44)24-5-2-1-3-6-24/h1-14,20,22-23,43H,15-19,21H2,(H,36,44)(H,35,37,38)
InChIKeyHROKOAQCUIHVCK-UHFFFAOYSA-N
XLogP5.63
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005378) is N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)c1)c1ccccc1.
What is the InChIKey of N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is HROKOAQCUIHVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O2S/c43-21-19-40-15-17-41(18-16-40)28-11-9-26(10-12-28)37-33-35-14-13-29(38-33)31-30(39-34-42(31)20-22-45-34)25-7-4-8-27(23-25)36-32(44)24-5-2-1-3-6-24/h1-14,20,22-23,43H,15-19,21H2,(H,36,44)(H,35,37,38).
What are the key properties of N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 616.75 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).