(4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene

C29H37BrN6O — CID 142900406

About (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene

(4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene (PubChem CID 142900406) has the molecular formula C29H37BrN6O and a molecular weight of 565.56 g/mol. Its IUPAC name is (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene.

Molecular Properties

• Compound Name: (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene
• PubChem CID: 142900406
• Molecular Formula: C29H37BrN6O
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.22
• IUPAC Name: (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene
• SMILES: C=C.C=C/C=C(\C=C)CC(N)C(=O)Nc1cccc(Nc2ncc(Br)c(NCCC/C(C=C)=C/C)n2)c1
• InChI: InChI=1S/C27H33BrN6O.C2H4/c1-5-11-20(8-4)16-24(29)26(35)32-21-13-9-14-22(17-21)33-27-31-18-23(28)25(34-27)30-15-10-12-19(6-2)7-3;1-2/h5-9,11,13-14,17-18,24H,1-2,4,10,12,15-16,29H2,3H3,(H,32,35)(H2,30,31,33,34);1-2H2/b19-7+,20-11+
• InChIKey: HJQPAEUAMPPQQU-MCAVFILASA-N
• XLogP: 7.06
• TPSA: 104.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene?

The IUPAC name of (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene (CID 142900406) is (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene.

What is the SMILES notation for (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene?

The canonical SMILES for (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene is C=C.C=C/C=C(\C=C)CC(N)C(=O)Nc1cccc(Nc2ncc(Br)c(NCCC/C(C=C)=C/C)n2)c1.

What is the InChIKey of (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene?

The InChIKey is HJQPAEUAMPPQQU-MCAVFILASA-N. The full InChI is InChI=1S/C27H33BrN6O.C2H4/c1-5-11-20(8-4)16-24(29)26(35)32-21-13-9-14-22(17-21)33-27-31-18-23(28)25(34-27)30-15-10-12-19(6-2)7-3;1-2/h5-9,11,13-14,17-18,24H,1-2,4,10,12,15-16,29H2,3H3,(H,32,35)(H2,30,31,33,34);1-2H2/b19-7+,20-11+;.

What are the key properties of (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene?

(4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene has a molecular weight of 565.56 g/mol, XLogP of 7.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene is sourced from PubChem (CID 142900406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).