N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C32H27N7O2S — CID 87234279

IUPACN-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESC(=N/Oc1ccccc1)\c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C32H27N7O2S/c1-2-10-27(11-3-1)41-34-22-23-6-4-7-24(20-23)29-30(39-16-19-42-32(39)37-29)28-12-13-33-31(36-28)35-25-8-5-9-26(21-25)38-14-17-40-18-15-38/h1-13,16,19-22H,14-15,17-18H2,(H,33,35,36)/b34-22+
InChIKeyLHYXSCJWERYAJR-PPOKSSTKSA-N
MW573.68 g/mol
LogP6.51
Rot. Bonds8

About N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 87234279) has the molecular formula C32H27N7O2S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID87234279
Molecular FormulaC32H27N7O2S
Molecular Weight573.68 g/mol
Exact Mass573.19
IUPAC NameN-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESC(=N/Oc1ccccc1)\c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C32H27N7O2S/c1-2-10-27(11-3-1)41-34-22-23-6-4-7-24(20-23)29-30(39-16-19-42-32(39)37-29)28-12-13-33-31(36-28)35-25-8-5-9-26(21-25)38-14-17-40-18-15-38/h1-13,16,19-22H,14-15,17-18H2,(H,33,35,36)/b34-22+
InChIKeyLHYXSCJWERYAJR-PPOKSSTKSA-N
XLogP6.51
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
CID 67005614
(4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate
CID 67006011
2,6-difluoro-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886314
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide
CID 67005330
2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005846
2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 67006440
1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
CID 67005795
2-phenyl-N-[3-[5-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
CID 67005621
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886311
trans-(1R,2R)-2-phenyl-N-[3-[5-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]cyclopropane-1-carboxamide
CID 67005608
2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005935

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 87234279) is N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is C(=N/Oc1ccccc1)\c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is LHYXSCJWERYAJR-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H27N7O2S/c1-2-10-27(11-3-1)41-34-22-23-6-4-7-24(20-23)29-30(39-16-19-42-32(39)37-29)28-12-13-33-31(36-28)35-25-8-5-9-26(21-25)38-14-17-40-18-15-38/h1-13,16,19-22H,14-15,17-18H2,(H,33,35,36)/b34-22+.
What are the key properties of N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 573.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 87234279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).