2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H25F2N7O5S — CID 176737023

About 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 176737023) has the molecular formula C28H25F2N7O5S and a molecular weight of 609.62 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 176737023
• Molecular Formula: C28H25F2N7O5S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)/C=C/C(C)=O)C4)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H25F2N7O5S/c1-16(38)3-8-25(39)37-10-9-19(14-37)34-27-26-22(32-15-33-27)6-5-21(35-26)17-11-23(28(42-2)31-13-17)36-43(40,41)24-7-4-18(29)12-20(24)30/h3-8,11-13,15,19,36H,9-10,14H2,1-2H3,(H,32,33,34)/b8-3+
• InChIKey: RMXNPJWOGIPRBL-FPYGCLRLSA-N
• XLogP: 3.33
• TPSA: 156.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 176737023) is 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)/C=C/C(C)=O)C4)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is RMXNPJWOGIPRBL-FPYGCLRLSA-N. The full InChI is InChI=1S/C28H25F2N7O5S/c1-16(38)3-8-25(39)37-10-9-19(14-37)34-27-26-22(32-15-33-27)6-5-21(35-26)17-11-23(28(42-2)31-13-17)36-43(40,41)24-7-4-18(29)12-20(24)30/h3-8,11-13,15,19,36H,9-10,14H2,1-2H3,(H,32,33,34)/b8-3+.

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

2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 609.62 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-[[1-[(E)-4-oxopent-2-enoyl]pyrrolidin-3-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 176737023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).