6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine

C21H18ClFN6OS — CID 163369489

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine (PubChem CID 163369489) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
• PubChem CID: 163369489
• Molecular Formula: C21H18ClFN6OS
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.09
• IUPAC Name: 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
• SMILES: CNc1ncc2cc(-c3ccc(F)c(NSc4cc(Cl)cnc4OC)c3)c(C)nc2n1
• InChI: InChI=1S/C21H18ClFN6OS/c1-11-15(6-13-9-26-21(24-2)28-19(13)27-11)12-4-5-16(23)17(7-12)29-31-18-8-14(22)10-25-20(18)30-3/h4-10,29H,1-3H3,(H,24,26,27,28)
• InChIKey: WVMJSURHQBPKSR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine?

The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine (CID 163369489) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine is CNc1ncc2cc(-c3ccc(F)c(NSc4cc(Cl)cnc4OC)c3)c(C)nc2n1.

What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine?

The InChIKey is WVMJSURHQBPKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6OS/c1-11-15(6-13-9-26-21(24-2)28-19(13)27-11)12-4-5-16(23)17(7-12)29-31-18-8-14(22)10-25-20(18)30-3/h4-10,29H,1-3H3,(H,24,26,27,28).

What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine?

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 456.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 163369489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).