4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C15H17ClN6O2S — CID 158131139

IUPAC4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccc(Cl)nc1)C(=O)C2
InChIInChI=1S/C15H17ClN6O2S/c1-2-5-25(18,24)15-20-13(17)10-6-12(23)22(14(10)21-15)8-9-3-4-11(16)19-7-9/h3-4,7,18H,2,5-6,8H2,1H3,(H2,17,20,21)
InChIKeyFSUDCSXQLWIMLN-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.01
Rot. Bonds5

About 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158131139) has the molecular formula C15H17ClN6O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158131139
Molecular FormulaC15H17ClN6O2S
Molecular Weight380.86 g/mol
Exact Mass380.08
IUPAC Name4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccc(Cl)nc1)C(=O)C2
InChIInChI=1S/C15H17ClN6O2S/c1-2-5-25(18,24)15-20-13(17)10-6-12(23)22(14(10)21-15)8-9-3-4-11(16)19-7-9/h3-4,7,18H,2,5-6,8H2,1H3,(H2,17,20,21)
InChIKeyFSUDCSXQLWIMLN-UHFFFAOYSA-N
XLogP2.01
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149497582
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147133202
4-amino-2-(3-chloropropylsulfonimidoyl)-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147690618
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 157062844
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide
CID 159959371
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide
CID 160949266
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158880113
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158131139) is 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccc(Cl)nc1)C(=O)C2.
What is the InChIKey of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FSUDCSXQLWIMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2S/c1-2-5-25(18,24)15-20-13(17)10-6-12(23)22(14(10)21-15)8-9-3-4-11(16)19-7-9/h3-4,7,18H,2,5-6,8H2,1H3,(H2,17,20,21).
What are the key properties of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 380.86 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158131139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).