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

C35H35N7O2S — CID 67005677

IUPAC4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)c2)cc1
InChIInChI=1S/C35H35N7O2S/c1-2-7-26(8-3-1)25-37-28-10-4-9-27(23-28)32-33(42-18-22-45-35(42)40-32)31-13-14-36-34(39-31)38-29-11-5-12-30(24-29)44-19-6-15-41-16-20-43-21-17-41/h1-5,7-14,18,22-24,37H,6,15-17,19-21,25H2,(H,36,38,39)
InChIKeyZYWUACPCSMMHQP-UHFFFAOYSA-N
MW617.78 g/mol
LogP6.98
Rot. Bonds12

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

4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 67005677) has the molecular formula C35H35N7O2S and a molecular weight of 617.78 g/mol. Its IUPAC name is 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID67005677
Molecular FormulaC35H35N7O2S
Molecular Weight617.78 g/mol
Exact Mass617.26
IUPAC Name4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1ccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)c2)cc1
InChIInChI=1S/C35H35N7O2S/c1-2-7-26(8-3-1)25-37-28-10-4-9-27(23-28)32-33(42-18-22-45-35(42)40-32)31-13-14-36-34(39-31)38-29-11-5-12-30(24-29)44-19-6-15-41-16-20-43-21-17-41/h1-5,7-14,18,22-24,37H,6,15-17,19-21,25H2,(H,36,38,39)
InChIKeyZYWUACPCSMMHQP-UHFFFAOYSA-N
XLogP6.98
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 67005677) is 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is c1ccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)c2)cc1.
What is the InChIKey of 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is ZYWUACPCSMMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2S/c1-2-7-26(8-3-1)25-37-28-10-4-9-27(23-28)32-33(42-18-22-45-35(42)40-32)31-13-14-36-34(39-31)38-29-11-5-12-30(24-29)44-19-6-15-41-16-20-43-21-17-41/h1-5,7-14,18,22-24,37H,6,15-17,19-21,25H2,(H,36,38,39).
What are the key properties of 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 617.78 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(benzylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 67005677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).