(E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene

C30H45F2N5OS — CID 142204087

About (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene

(E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene (PubChem CID 142204087) has the molecular formula C30H45F2N5OS and a molecular weight of 561.79 g/mol. Its IUPAC name is (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene.

Molecular Properties

• Compound Name: (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene
• PubChem CID: 142204087
• Molecular Formula: C30H45F2N5OS
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.33
• IUPAC Name: (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene
• SMILES: C/C=C(/F)CC(=O)c1sc(Nc2ccc(/C(=C/CC)NCC3CCCN3C)cc2)nc1N.C=CC(C)F.CC
• InChI: InChI=1S/C24H32FN5OS.C4H7F.C2H6/c1-4-7-20(27-15-19-8-6-13-30(19)3)16-9-11-18(12-10-16)28-24-29-23(26)22(32-24)21(31)14-17(25)5-2;1-3-4(2)5;1-2/h5,7,9-12,19,27H,4,6,8,13-15,26H2,1-3H3,(H,28,29);3-4H,1H2,2H3;1-2H3/b17-5+,20-7-
• InChIKey: BLZNDXFDNFZNPV-LESGNPEMSA-N
• XLogP: 7.91
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene?

The IUPAC name of (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene (CID 142204087) is (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene.

What is the SMILES notation for (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene?

The canonical SMILES for (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene is C/C=C(/F)CC(=O)c1sc(Nc2ccc(/C(=C/CC)NCC3CCCN3C)cc2)nc1N.C=CC(C)F.CC.

What is the InChIKey of (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene?

The InChIKey is BLZNDXFDNFZNPV-LESGNPEMSA-N. The full InChI is InChI=1S/C24H32FN5OS.C4H7F.C2H6/c1-4-7-20(27-15-19-8-6-13-30(19)3)16-9-11-18(12-10-16)28-24-29-23(26)22(32-24)21(31)14-17(25)5-2;1-3-4(2)5;1-2/h5,7,9-12,19,27H,4,6,8,13-15,26H2,1-3H3,(H,28,29);3-4H,1H2,2H3;1-2H3/b17-5+,20-7-;;.

What are the key properties of (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene?

(E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene has a molecular weight of 561.79 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-amino-2-[4-[(Z)-1-[(1-methylpyrrolidin-2-yl)methylamino]but-1-enyl]anilino]-1,3-thiazol-5-yl]-3-fluoropent-3-en-1-one;ethane;3-fluorobut-1-ene is sourced from PubChem (CID 142204087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).