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

C30H27N7OS2 — CID 67005478

IUPACN-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESc1cc(NCc2cccs2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C30H27N7OS2/c1-3-21(19-23(4-1)32-20-25-5-2-17-39-25)27-28(37-14-18-40-30(37)35-27)26-10-11-31-29(34-26)33-22-6-8-24(9-7-22)36-12-15-38-16-13-36/h1-11,14,17-19,32H,12-13,15-16,20H2,(H,31,33,34)
InChIKeyDOPVPMORMFLVCE-UHFFFAOYSA-N
MW565.73 g/mol
LogP6.77
Rot. Bonds8

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

N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 67005478) has the molecular formula C30H27N7OS2 and a molecular weight of 565.73 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID67005478
Molecular FormulaC30H27N7OS2
Molecular Weight565.73 g/mol
Exact Mass565.17
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESc1cc(NCc2cccs2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C30H27N7OS2/c1-3-21(19-23(4-1)32-20-25-5-2-17-39-25)27-28(37-14-18-40-30(37)35-27)26-10-11-31-29(34-26)33-22-6-8-24(9-7-22)36-12-15-38-16-13-36/h1-11,14,17-19,32H,12-13,15-16,20H2,(H,31,33,34)
InChIKeyDOPVPMORMFLVCE-UHFFFAOYSA-N
XLogP6.77
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.77
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 N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 67005478) is N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is c1cc(NCc2cccs2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is DOPVPMORMFLVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7OS2/c1-3-21(19-23(4-1)32-20-25-5-2-17-39-25)27-28(37-14-18-40-30(37)35-27)26-10-11-31-29(34-26)33-22-6-8-24(9-7-22)36-12-15-38-16-13-36/h1-11,14,17-19,32H,12-13,15-16,20H2,(H,31,33,34).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 565.73 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[6-[3-(thiophen-2-ylmethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 67005478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).