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

C33H31N7O2S — CID 67005683

IUPAC4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C33H31N7O2S/c1-41-28-7-2-4-23(20-28)22-35-26-6-3-5-24(21-26)30-31(40-16-19-43-33(40)38-30)29-12-13-34-32(37-29)36-25-8-10-27(11-9-25)39-14-17-42-18-15-39/h2-13,16,19-21,35H,14-15,17-18,22H2,1H3,(H,34,36,37)
InChIKeyQYAJWLOQZRLCSM-UHFFFAOYSA-N
MW589.73 g/mol
LogP6.72
Rot. Bonds9

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

4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 67005683) has the molecular formula C33H31N7O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID67005683
Molecular FormulaC33H31N7O2S
Molecular Weight589.73 g/mol
Exact Mass589.23
IUPAC Name4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1
InChIInChI=1S/C33H31N7O2S/c1-41-28-7-2-4-23(20-28)22-35-26-6-3-5-24(21-26)30-31(40-16-19-43-33(40)38-30)29-12-13-34-32(37-29)36-25-8-10-27(11-9-25)39-14-17-42-18-15-39/h2-13,16,19-21,35H,14-15,17-18,22H2,1H3,(H,34,36,37)
InChIKeyQYAJWLOQZRLCSM-UHFFFAOYSA-N
XLogP6.72
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.72
H-Bond Donors ≤ 52
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 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 67005683) is 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cccc(CNc2cccc(-c3nc4sccn4c3-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c2)c1.
What is the InChIKey of 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is QYAJWLOQZRLCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2S/c1-41-28-7-2-4-23(20-28)22-35-26-6-3-5-24(21-26)30-31(40-16-19-43-33(40)38-30)29-12-13-34-32(37-29)36-25-8-10-27(11-9-25)39-14-17-42-18-15-39/h2-13,16,19-21,35H,14-15,17-18,22H2,1H3,(H,34,36,37).
What are the key properties of 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 589.73 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[(3-methoxyphenyl)methylamino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 67005683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).