2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H26F2N6O5S — CID 171852872

About 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 171852872) has the molecular formula C29H26F2N6O5S and a molecular weight of 608.63 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 171852872
• Molecular Formula: C29H26F2N6O5S
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncnc(N4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C29H26F2N6O5S/c1-18(38)6-9-26(39)36-10-12-37(13-11-36)28-21-14-19(7-8-24(21)33-17-34-28)20-15-25(29(42-2)32-16-20)35-43(40,41)27-22(30)4-3-5-23(27)31/h3-9,14-17,35H,10-13H2,1-2H3/b9-6+
• InChIKey: CCVFERDYKLDHJQ-RMKNXTFCSA-N
• XLogP: 3.57
• TPSA: 134.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 171852872) is 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncnc(N4CCN(C(=O)/C=C/C(C)=O)CC4)c3c2)cc1NS(=O)(=O)c1c(F)cccc1F.

What is the InChIKey of 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is CCVFERDYKLDHJQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H26F2N6O5S/c1-18(38)6-9-26(39)36-10-12-37(13-11-36)28-21-14-19(7-8-24(21)33-17-34-28)20-15-25(29(42-2)32-16-20)35-43(40,41)27-22(30)4-3-5-23(27)31/h3-9,14-17,35H,10-13H2,1-2H3/b9-6+.

What are the key properties of 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 608.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 171852872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).