3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one

C29H37N7O2S — CID 167620814

About 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one

3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 167620814) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
• PubChem CID: 167620814
• Molecular Formula: C29H37N7O2S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
• SMILES: Cc1cc(-c2ccnc(NC(=CN)/C=N/C[C@@H]3CNCCO3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C29H37N7O2S/c1-19-13-21(6-5-20(19)7-8-25(37)26-18-34-27(39-26)29(2,3)4)24-9-10-33-28(36-24)35-22(14-30)15-32-17-23-16-31-11-12-38-23/h5-6,9-10,13-15,18,23,31H,7-8,11-12,16-17,30H2,1-4H3,(H,33,35,36)/b22-14?,32-15+/t23-/m0/s1
• InChIKey: GRFKHDUZJHKVJE-OPTRTASFSA-N
• XLogP: 4.29
• TPSA: 127.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The IUPAC name of 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one (CID 167620814) is 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one.

What is the SMILES notation for 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The canonical SMILES for 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one is Cc1cc(-c2ccnc(NC(=CN)/C=N/C[C@@H]3CNCCO3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

The InChIKey is GRFKHDUZJHKVJE-OPTRTASFSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-19-13-21(6-5-20(19)7-8-25(37)26-18-34-27(39-26)29(2,3)4)24-9-10-33-28(36-24)35-22(14-30)15-32-17-23-16-31-11-12-38-23/h5-6,9-10,13-15,18,23,31H,7-8,11-12,16-17,30H2,1-4H3,(H,33,35,36)/b22-14?,32-15+/t23-/m0/s1.

What are the key properties of 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one?

3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 547.73 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 167620814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).