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

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

2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 169171470) has the molecular formula C27H24F2N6O5S2 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name	2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID	169171470
Molecular Formula	C27H24F2N6O5S2
Molecular Weight	614.66 g/mol
Exact Mass	614.12
IUPAC Name	2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILES	COc1ncc(-c2cc3c(N4CCN(C(=O)/C=C/C(C)=O)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChI	InChI=1S/C27H24F2N6O5S2/c1-16(36)3-6-24(37)34-7-9-35(10-8-34)25-19-13-22(41-27(19)32-15-31-25)17-11-21(26(40-2)30-14-17)33-42(38,39)23-5-4-18(28)12-20(23)29/h3-6,11-15,33H,7-10H2,1-2H3/b6-3+
InChIKey	DJHDOMDMYKTUIA-ZZXKWVIFSA-N
XLogP	3.63
TPSA	134.69 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 169171470) is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

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

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCN(C(=O)/C=C/C(C)=O)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is DJHDOMDMYKTUIA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H24F2N6O5S2/c1-16(36)3-6-24(37)34-7-9-35(10-8-34)25-19-13-22(41-27(19)32-15-31-25)17-11-21(26(40-2)30-14-17)33-42(38,39)23-5-4-18(28)12-20(23)29/h3-6,11-15,33H,7-10H2,1-2H3/b6-3+.

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

2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 614.66 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 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-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 169171470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).