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

C33H29N7O4S — CID 67006011

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

(4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate (PubChem CID 67006011) has the molecular formula C33H29N7O4S and a molecular weight of 619.71 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate
• PubChem CID: 67006011
• Molecular Formula: C33H29N7O4S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.20
• IUPAC Name: (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate
• SMILES: COc1ccc(OC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1
• InChI: InChI=1S/C33H29N7O4S/c1-42-26-9-11-27(12-10-26)44-33(41)36-24-4-2-3-22(21-24)29-30(40-17-20-45-32(40)38-29)28-13-14-34-31(37-28)35-23-5-7-25(8-6-23)39-15-18-43-19-16-39/h2-14,17,20-21H,15-16,18-19H2,1H3,(H,36,41)(H,34,35,37)
• InChIKey: HAUUPCYUFFJGEI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate?

The IUPAC name of (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) is (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate.

What is the SMILES notation for (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate?

The canonical SMILES for (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate is COc1ccc(OC(=O)Nc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)cc1.

What is the InChIKey of (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate?

The InChIKey is HAUUPCYUFFJGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O4S/c1-42-26-9-11-27(12-10-26)44-33(41)36-24-4-2-3-22(21-24)29-30(40-17-20-45-32(40)38-29)28-13-14-34-31(37-28)35-23-5-7-25(8-6-23)39-15-18-43-19-16-39/h2-14,17,20-21H,15-16,18-19H2,1H3,(H,36,41)(H,34,35,37).

What are the key properties of (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate?

(4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate has a molecular weight of 619.71 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 67006011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).