1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one

C25H26N4O2 — CID 126625160

About 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one

1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one (PubChem CID 126625160) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
• PubChem CID: 126625160
• Molecular Formula: C25H26N4O2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.21
• IUPAC Name: 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
• SMILES: C=CC(=O)[C@H]1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C25H26N4O2/c1-2-22(30)18-7-6-8-19(15-18)29-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)31-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H3,26,27,28,29)/t18-,19+/m0/s1
• InChIKey: DWGFGBKPOPZYMM-RBUKOAKNSA-N
• XLogP: 5.24
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one (CID 126625160) is 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one is C=CC(=O)[C@H]1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.

What is the InChIKey of 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one?

The InChIKey is DWGFGBKPOPZYMM-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-22(30)18-7-6-8-19(15-18)29-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)31-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H3,26,27,28,29)/t18-,19+/m0/s1.

What are the key properties of 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one?

1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one has a molecular weight of 414.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 126625160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).