2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine

C28H32FN5 — CID 143345732

About 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine

2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine (PubChem CID 143345732) has the molecular formula C28H32FN5 and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine
• PubChem CID: 143345732
• Molecular Formula: C28H32FN5
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.26
• IUPAC Name: 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine
• SMILES: C#CC1(C)C(=C)C(N)=C1NCc1cc(CNC(=C)C2=N/C(=C/C)N(C)C(C(=C)C)=C2)ccc1F
• InChI: InChI=1S/C28H32FN5/c1-9-25-33-23(14-24(17(3)4)34(25)8)19(6)31-15-20-11-12-22(29)21(13-20)16-32-27-26(30)18(5)28(27,7)10-2/h2,9,11-14,31-32H,3,5-6,15-16,30H2,1,4,7-8H3/b25-9-
• InChIKey: ZJSUMXXYHFULQD-MWYAZZEHSA-N
• XLogP: 4.61
• TPSA: 65.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine?

The IUPAC name of 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine (CID 143345732) is 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine.

What is the SMILES notation for 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine?

The canonical SMILES for 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine is C#CC1(C)C(=C)C(N)=C1NCc1cc(CNC(=C)C2=N/C(=C/C)N(C)C(C(=C)C)=C2)ccc1F.

What is the InChIKey of 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine?

The InChIKey is ZJSUMXXYHFULQD-MWYAZZEHSA-N. The full InChI is InChI=1S/C28H32FN5/c1-9-25-33-23(14-24(17(3)4)34(25)8)19(6)31-15-20-11-12-22(29)21(13-20)16-32-27-26(30)18(5)28(27,7)10-2/h2,9,11-14,31-32H,3,5-6,15-16,30H2,1,4,7-8H3/b25-9-.

What are the key properties of 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine?

2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine has a molecular weight of 457.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[5-[[1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]methyl]-2-fluorophenyl]methyl]-3-ethynyl-3-methyl-4-methylidenecyclobutene-1,2-diamine is sourced from PubChem (CID 143345732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).