N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C24H25FN6O5S — CID 171633383

About N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 171633383) has the molecular formula C24H25FN6O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• PubChem CID: 171633383
• Molecular Formula: C24H25FN6O5S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• SMILES: [2H]c1nc(N2CCN(C(=O)/C=C/C(C)=O)CC2)c2c(F)c(-c3cnc(OC)c(NS(C)(=O)=O)c3)ccc2n1
• InChI: InChI=1S/C24H25FN6O5S/c1-15(32)4-7-20(33)30-8-10-31(11-9-30)23-21-18(27-14-28-23)6-5-17(22(21)25)16-12-19(29-37(3,34)35)24(36-2)26-13-16/h4-7,12-14,29H,8-11H2,1-3H3/b7-4+/i14D
• InChIKey: CCWGQPSPTBGNSG-SNWZNQEQSA-N
• XLogP: 2.00
• TPSA: 134.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.00
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 N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 171633383) is N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is [2H]c1nc(N2CCN(C(=O)/C=C/C(C)=O)CC2)c2c(F)c(-c3cnc(OC)c(NS(C)(=O)=O)c3)ccc2n1.

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

The InChIKey is CCWGQPSPTBGNSG-SNWZNQEQSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-15(32)4-7-20(33)30-8-10-31(11-9-30)23-21-18(27-14-28-23)6-5-17(22(21)25)16-12-19(29-37(3,34)35)24(36-2)26-13-16/h4-7,12-14,29H,8-11H2,1-3H3/b7-4+/i14D.

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

N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 171633383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).