1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea

C26H33FN10O — CID 123177174

About 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea

1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea (PubChem CID 123177174) has the molecular formula C26H33FN10O and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea.

Molecular Properties

• Compound Name: 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea
• PubChem CID: 123177174
• Molecular Formula: C26H33FN10O
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.28
• IUPAC Name: 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea
• SMILES: [H]/N=N/N(C(=O)NC)c1cc(Nc2ncc(C#N)c(NC3CC4CCCN4C(C)(C)C3)n2)c(F)cc1C1CC1
• InChI: InChI=1S/C26H33FN10O/c1-26(2)12-17(9-18-5-4-8-36(18)26)32-23-16(13-28)14-31-24(34-23)33-21-11-22(37(35-29)25(38)30-3)19(10-20(21)27)15-6-7-15/h10-11,14-15,17-18,29H,4-9,12H2,1-3H3,(H,30,38)(H2,31,32,33,34)/b35-29+
• InChIKey: ZDHDGARBGJFYJZ-OZMGXUMRSA-N
• XLogP: 5.02
• TPSA: 145.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea?

The IUPAC name of 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea (CID 123177174) is 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea.

What is the SMILES notation for 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea?

The canonical SMILES for 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea is [H]/N=N/N(C(=O)NC)c1cc(Nc2ncc(C#N)c(NC3CC4CCCN4C(C)(C)C3)n2)c(F)cc1C1CC1.

What is the InChIKey of 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea?

The InChIKey is ZDHDGARBGJFYJZ-OZMGXUMRSA-N. The full InChI is InChI=1S/C26H33FN10O/c1-26(2)12-17(9-18-5-4-8-36(18)26)32-23-16(13-28)14-31-24(34-23)33-21-11-22(37(35-29)25(38)30-3)19(10-20(21)27)15-6-7-15/h10-11,14-15,17-18,29H,4-9,12H2,1-3H3,(H,30,38)(H2,31,32,33,34)/b35-29+.

What are the key properties of 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea?

1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea has a molecular weight of 520.62 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea is sourced from PubChem (CID 123177174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).