N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

C27H30N6O2S — CID 87649783

About N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine

N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 87649783) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 87649783
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
• SMILES: CCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)s1
• InChI: InChI=1S/C27H30N6O2S/c1-4-19-7-5-6-8-21(19)32-27-29-18(2)25(36-27)22-11-12-28-26(31-22)30-20-9-10-23(24(17-20)34-3)33-13-15-35-16-14-33/h5-12,17H,4,13-16H2,1-3H3,(H,29,32)(H,28,30,31)
• InChIKey: LLIJVNISDRZNOD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 87649783) is N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is CCc1ccccc1Nc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)n2)s1.

What is the InChIKey of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is LLIJVNISDRZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-4-19-7-5-6-8-21(19)32-27-29-18(2)25(36-27)22-11-12-28-26(31-22)30-20-9-10-23(24(17-20)34-3)33-13-15-35-16-14-33/h5-12,17H,4,13-16H2,1-3H3,(H,29,32)(H,28,30,31).

What are the key properties of N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine?

N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 502.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-5-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).