[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate

C22H17ClF2N6O4S — CID 170445225

About [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate

[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate (PubChem CID 170445225) has the molecular formula C22H17ClF2N6O4S and a molecular weight of 534.93 g/mol. Its IUPAC name is [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate.

Molecular Properties

• Compound Name: [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate
• PubChem CID: 170445225
• Molecular Formula: C22H17ClF2N6O4S
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.07
• IUPAC Name: [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate
• SMILES: COc1ncc(Cl)cc1SNc1ccc(F)c(-n2cc(COC(C)=O)c3nc(N)ncc3c2=O)c1F
• InChI: InChI=1S/C22H17ClF2N6O4S/c1-10(32)35-9-11-8-31(21(33)13-7-28-22(26)29-18(11)13)19-14(24)3-4-15(17(19)25)30-36-16-5-12(23)6-27-20(16)34-2/h3-8,30H,9H2,1-2H3,(H2,26,28,29)
• InChIKey: BNPMZBUPDAWUET-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate?

The IUPAC name of [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate (CID 170445225) is [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate.

What is the SMILES notation for [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate?

The canonical SMILES for [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate is COc1ncc(Cl)cc1SNc1ccc(F)c(-n2cc(COC(C)=O)c3nc(N)ncc3c2=O)c1F.

What is the InChIKey of [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate?

The InChIKey is BNPMZBUPDAWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O4S/c1-10(32)35-9-11-8-31(21(33)13-7-28-22(26)29-18(11)13)19-14(24)3-4-15(17(19)25)30-36-16-5-12(23)6-27-20(16)34-2/h3-8,30H,9H2,1-2H3,(H2,26,28,29).

What are the key properties of [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate?

[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate has a molecular weight of 534.93 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate is sourced from PubChem (CID 170445225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).