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

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

2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide (PubChem CID 171633410) has the molecular formula C29H25ClF2N6O5S and a molecular weight of 644.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name	2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide
PubChem CID	171633410
Molecular Formula	C29H25ClF2N6O5S
Molecular Weight	644.08 g/mol
Exact Mass	643.13
IUPAC Name	2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide
SMILES	[2H]c1nc(N2CCN(C(=O)/C=C/C(C)=O)CC2)c2c(F)c(-c3cnc(OC)c(NS(=O)(=O)c4c(F)cccc4Cl)c3)ccc2n1
InChI	InChI=1S/C29H25ClF2N6O5S/c1-17(39)6-9-24(40)37-10-12-38(13-11-37)28-25-22(34-16-35-28)8-7-19(26(25)32)18-14-23(29(43-2)33-15-18)36-44(41,42)27-20(30)4-3-5-21(27)31/h3-9,14-16,36H,10-13H2,1-2H3/b9-6+/i16D
InChIKey	XTPVMLKLRPKHMO-ZBXOQIDMSA-N
XLogP	4.23
TPSA	134.69 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.08
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide (CID 171633410) is 2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide.

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

The canonical SMILES for 2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide is [2H]c1nc(N2CCN(C(=O)/C=C/C(C)=O)CC2)c2c(F)c(-c3cnc(OC)c(NS(=O)(=O)c4c(F)cccc4Cl)c3)ccc2n1.

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

The InChIKey is XTPVMLKLRPKHMO-ZBXOQIDMSA-N. The full InChI is InChI=1S/C29H25ClF2N6O5S/c1-17(39)6-9-24(40)37-10-12-38(13-11-37)28-25-22(34-16-35-28)8-7-19(26(25)32)18-14-23(29(43-2)33-15-18)36-44(41,42)27-20(30)4-3-5-21(27)31/h3-9,14-16,36H,10-13H2,1-2H3/b9-6+/i16D.

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

2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide has a molecular weight of 644.08 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[2-deuterio-5-fluoro-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 171633410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).