[3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone

C21H26F2N6O — CID 174011876

About [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone

[3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 174011876) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
• PubChem CID: 174011876
• Molecular Formula: C21H26F2N6O
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
• SMILES: CC(C)/N=C/C(=CN)Nc1nccc(C2=CC3CCC(C2)N3C(=O)C2CC2(F)F)n1
• InChI: InChI=1S/C21H26F2N6O/c1-12(2)26-11-14(10-24)27-20-25-6-5-18(28-20)13-7-15-3-4-16(8-13)29(15)19(30)17-9-21(17,22)23/h5-7,10-12,15-17H,3-4,8-9,24H2,1-2H3,(H,25,27,28)/b14-10?,26-11+
• InChIKey: QDRLVTLVGWXPHR-MDNOKMFPSA-N
• XLogP: 2.97
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?

The IUPAC name of [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone (CID 174011876) is [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone.

What is the SMILES notation for [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?

The canonical SMILES for [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone is CC(C)/N=C/C(=CN)Nc1nccc(C2=CC3CCC(C2)N3C(=O)C2CC2(F)F)n1.

What is the InChIKey of [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?

The InChIKey is QDRLVTLVGWXPHR-MDNOKMFPSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-12(2)26-11-14(10-24)27-20-25-6-5-18(28-20)13-7-15-3-4-16(8-13)29(15)19(30)17-9-21(17,22)23/h5-7,10-12,15-17H,3-4,8-9,24H2,1-2H3,(H,25,27,28)/b14-10?,26-11+.

What are the key properties of [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone?

[3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 416.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 174011876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).