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

C15H19N7O2S — CID 149497582

IUPAC4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1cnc(C)nc1)C(=O)C2
InChIInChI=1S/C15H19N7O2S/c1-3-4-25(17,24)15-20-13(16)11-5-12(23)22(14(11)21-15)8-10-6-18-9(2)19-7-10/h6-7,17H,3-5,8H2,1-2H3,(H2,16,20,21)
InChIKeyZGIQQBSNBVTPIS-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.06
Rot. Bonds5

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

4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 149497582) has the molecular formula C15H19N7O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID149497582
Molecular FormulaC15H19N7O2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1cnc(C)nc1)C(=O)C2
InChIInChI=1S/C15H19N7O2S/c1-3-4-25(17,24)15-20-13(16)11-5-12(23)22(14(11)21-15)8-10-6-18-9(2)19-7-10/h6-7,17H,3-5,8H2,1-2H3,(H2,16,20,21)
InChIKeyZGIQQBSNBVTPIS-UHFFFAOYSA-N
XLogP1.06
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158131139
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
4-amino-2-(3-chloropropylsulfonimidoyl)-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147690618
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147133202
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 157062844
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
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
4-amino-7-[(6-methyl-3-pyridinyl)methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147919325
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 149497582) is 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1cnc(C)nc1)C(=O)C2.
What is the InChIKey of 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZGIQQBSNBVTPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2S/c1-3-4-25(17,24)15-20-13(16)11-5-12(23)22(14(11)21-15)8-10-6-18-9(2)19-7-10/h6-7,17H,3-5,8H2,1-2H3,(H2,16,20,21).
What are the key properties of 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 361.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 149497582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).