4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide

C19H21ClIN5O4S — CID 170954005

About 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide

4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide (PubChem CID 170954005) has the molecular formula C19H21ClIN5O4S and a molecular weight of 577.83 g/mol. Its IUPAC name is 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide
• PubChem CID: 170954005
• Molecular Formula: C19H21ClIN5O4S
• Molecular Weight: 577.83 g/mol
• Exact Mass: 577.00
• IUPAC Name: 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NI)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C(C)(C)O)c2n1
• InChI: InChI=1S/C19H21ClIN5O4S/c1-10-7-13(31(29,30)25-21)5-6-15(10)23-18-22-9-12-8-14(20)17(27)26(16(12)24-18)11(2)19(3,4)28/h5-9,11,25,28H,1-4H3,(H,22,23,24)
• InChIKey: BYUPQIFQXVXVNC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.83
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide?

The IUPAC name of 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide (CID 170954005) is 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide.

What is the SMILES notation for 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NI)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C(C)(C)O)c2n1.

What is the InChIKey of 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide?

The InChIKey is BYUPQIFQXVXVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClIN5O4S/c1-10-7-13(31(29,30)25-21)5-6-15(10)23-18-22-9-12-8-14(20)17(27)26(16(12)24-18)11(2)19(3,4)28/h5-9,11,25,28H,1-4H3,(H,22,23,24).

What are the key properties of 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide?

4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide has a molecular weight of 577.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide is sourced from PubChem (CID 170954005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).