1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea

C31H27N9O2S — CID 67006500

About 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea

1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (PubChem CID 67006500) has the molecular formula C31H27N9O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
• PubChem CID: 67006500
• Molecular Formula: C31H27N9O2S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.20
• IUPAC Name: 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1
• InChI: InChI=1S/C31H27N9O2S/c41-30(35-22-6-2-1-3-7-22)36-23-8-4-5-21(19-23)27-28(40-15-18-43-31(40)38-27)25-11-12-32-29(37-25)34-24-9-10-26(33-20-24)39-13-16-42-17-14-39/h1-12,15,18-20H,13-14,16-17H2,(H,32,34,37)(H2,35,36,41)
• InChIKey: BPMLXTIHGILXCT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The IUPAC name of 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea (CID 67006500) is 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1.

What is the InChIKey of 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

The InChIKey is BPMLXTIHGILXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N9O2S/c41-30(35-22-6-2-1-3-7-22)36-23-8-4-5-21(19-23)27-28(40-15-18-43-31(40)38-27)25-11-12-32-29(37-25)34-24-9-10-26(33-20-24)39-13-16-42-17-14-39/h1-12,15,18-20H,13-14,16-17H2,(H,32,34,37)(H2,35,36,41).

What are the key properties of 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea?

1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea has a molecular weight of 589.69 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).