1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea

C33H30N8O3S — CID 67005775

IUPAC1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C33H30N8O3S/c1-43-27-7-3-6-25(21-27)37-32(42)36-24-5-2-4-22(20-24)29-30(41-16-19-45-33(41)39-29)28-12-13-34-31(38-28)35-23-8-10-26(11-9-23)40-14-17-44-18-15-40/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,34,35,38)(H2,36,37,42)
InChIKeyZMOFXSXZPKUJOR-UHFFFAOYSA-N
MW618.72 g/mol
LogP6.75
Rot. Bonds8

About 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea

1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (PubChem CID 67005775) has the molecular formula C33H30N8O3S and a molecular weight of 618.72 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
PubChem CID67005775
Molecular FormulaC33H30N8O3S
Molecular Weight618.72 g/mol
Exact Mass618.22
IUPAC Name1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C33H30N8O3S/c1-43-27-7-3-6-25(21-27)37-32(42)36-24-5-2-4-22(20-24)29-30(41-16-19-45-33(41)39-29)28-12-13-34-31(38-28)35-23-8-10-26(11-9-23)40-14-17-44-18-15-40/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,34,35,38)(H2,36,37,42)
InChIKeyZMOFXSXZPKUJOR-UHFFFAOYSA-N
XLogP6.75
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 56.75
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 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (CID 67005775) is 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is COc1cccc(NC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
The InChIKey is ZMOFXSXZPKUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O3S/c1-43-27-7-3-6-25(21-27)37-32(42)36-24-5-2-4-22(20-24)29-30(41-16-19-45-33(41)39-29)28-12-13-34-31(38-28)35-23-8-10-26(11-9-23)40-14-17-44-18-15-40/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,34,35,38)(H2,36,37,42).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?
1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea has a molecular weight of 618.72 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is sourced from PubChem (CID 67005775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).