N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one

C₄₉H₅₄FN₉O₃S — CID 143681985

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one (PubChem CID 143681985) has the molecular formula C₄₉H₅₄FN₉O₃S and a molecular weight of 868.10 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one
• PubChem CID: 143681985
• Molecular Formula: C₄₉H₅₄FN₉O₃S
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.41
• IUPAC Name: N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one
• SMILES: C/C=C/c1ccc(-c2ccc(Nc3ccc(N4CCN(C)CC4)c(F)c3)c3nccn23)cc1.C/C=C\C(=C/C(C)=O)c1ccc(Nc2ccc(S(C)(=O)=O)cc2)c2nccn12.CN
• InChI: InChI=1S/C27H28FN5.C21H21N3O3S.CH5N/c1-3-4-20-5-7-21(8-6-20)25-12-10-24(27-29-13-14-33(25)27)30-22-9-11-26(23(28)19-22)32-17-15-31(2)16-18-32;1-4-5-16(14-15(2)25)20-11-10-19(21-22-12-13-24(20)21)23-17-6-8-18(9-7-17)28(3,26)27;1-2/h3-14,19,30H,15-18H2,1-2H3;4-14,23H,1-3H3;2H2,1H3/b4-3+;5-4-,16-14+
• InChIKey: GPKWAYFXVKFHRG-DQODOREPSA-N
• XLogP: 9.27
• TPSA: 142.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?

The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one (CID 143681985) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one.

What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?

The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one is C/C=C/c1ccc(-c2ccc(Nc3ccc(N4CCN(C)CC4)c(F)c3)c3nccn23)cc1.C/C=C\C(=C/C(C)=O)c1ccc(Nc2ccc(S(C)(=O)=O)cc2)c2nccn12.CN.

What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?

The InChIKey is GPKWAYFXVKFHRG-DQODOREPSA-N. The full InChI is InChI=1S/C27H28FN5.C21H21N3O3S.CH5N/c1-3-4-20-5-7-21(8-6-20)25-12-10-24(27-29-13-14-33(25)27)30-22-9-11-26(23(28)19-22)32-17-15-31(2)16-18-32;1-4-5-16(14-15(2)25)20-11-10-19(21-22-12-13-24(20)21)23-17-6-8-18(9-7-17)28(3,26)27;1-2/h3-14,19,30H,15-18H2,1-2H3;4-14,23H,1-3H3;2H2,1H3/b4-3+;5-4-,16-14+;.

What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one has a molecular weight of 868.10 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one is sourced from PubChem (CID 143681985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143681985 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.