2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C32H33ClN8O5S — CID 58263838

About 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 58263838) has the molecular formula C32H33ClN8O5S and a molecular weight of 677.19 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 58263838
• Molecular Formula: C32H33ClN8O5S
• Molecular Weight: 677.19 g/mol
• Exact Mass: 676.20
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)CC2)cc1
• InChI: InChI=1S/C32H33ClN8O5S/c1-4-29(42)36-21-9-12-23(13-10-21)47(44,45)41-17-15-40(16-18-41)22-11-14-27(28(19-22)46-3)38-32-35-20-25(33)30(39-32)37-26-8-6-5-7-24(26)31(43)34-2/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,43)(H,36,42)(H2,35,37,38,39)
• InChIKey: PGLUCPQGUFIWEY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 58263838) is 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)NC)n4)c(OC)c3)CC2)cc1.

What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is PGLUCPQGUFIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O5S/c1-4-29(42)36-21-9-12-23(13-10-21)47(44,45)41-17-15-40(16-18-41)22-11-14-27(28(19-22)46-3)38-32-35-20-25(33)30(39-32)37-26-8-6-5-7-24(26)31(43)34-2/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,43)(H,36,42)(H2,35,37,38,39).

What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 677.19 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 58263838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).