5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid

C22H22ClN5O4S — CID 163963406

About 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid

5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid (PubChem CID 163963406) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid.

Molecular Properties

• Compound Name: 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid
• PubChem CID: 163963406
• Molecular Formula: C22H22ClN5O4S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.11
• IUPAC Name: 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid
• SMILES: COc1c(C(C)n2ccc(=O)c3c2NCN=C3N)cc(Cl)c(C)c1-c1cncc(S(=O)O)c1
• InChI: InChI=1S/C22H22ClN5O4S/c1-11-16(23)7-15(20(32-3)18(11)13-6-14(33(30)31)9-25-8-13)12(2)28-5-4-17(29)19-21(24)26-10-27-22(19)28/h4-9,12,27H,10H2,1-3H3,(H2,24,26)(H,30,31)
• InChIKey: VWGIEHGNLGOYHT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 131.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid?

The IUPAC name of 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid (CID 163963406) is 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid.

What is the SMILES notation for 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid?

The canonical SMILES for 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid is COc1c(C(C)n2ccc(=O)c3c2NCN=C3N)cc(Cl)c(C)c1-c1cncc(S(=O)O)c1.

What is the InChIKey of 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid?

The InChIKey is VWGIEHGNLGOYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-11-16(23)7-15(20(32-3)18(11)13-6-14(33(30)31)9-25-8-13)12(2)28-5-4-17(29)19-21(24)26-10-27-22(19)28/h4-9,12,27H,10H2,1-3H3,(H2,24,26)(H,30,31).

What are the key properties of 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid?

5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid has a molecular weight of 487.97 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-amino-5-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-sulfinic acid is sourced from PubChem (CID 163963406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).