N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide

C21H26ClN5O3S — CID 160949266

IUPACN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(=O)CC(C)C)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C21H26ClN5O3S/c1-4-9-31(23,30)21-25-19(24-17(28)10-13(2)3)16-11-18(29)27(20(16)26-21)12-14-5-7-15(22)8-6-14/h5-8,13,23H,4,9-12H2,1-3H3,(H,24,25,26,28)
InChIKeySVNOMVPFQRBHBV-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.02
Rot. Bonds8

About N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide

N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide (PubChem CID 160949266) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide
PubChem CID160949266
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(=O)CC(C)C)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C21H26ClN5O3S/c1-4-9-31(23,30)21-25-19(24-17(28)10-13(2)3)16-11-18(29)27(20(16)26-21)12-14-5-7-15(22)8-6-14/h5-8,13,23H,4,9-12H2,1-3H3,(H,24,25,26,28)
InChIKeySVNOMVPFQRBHBV-UHFFFAOYSA-N
XLogP4.02
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147133202
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
4-amino-7-[(2-methylpyrimidin-5-yl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149497582
4-amino-2-(3-chloropropylsulfonimidoyl)-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147690618
4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159835349
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
CID 7255518
4-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158880881
1-[(4-chlorophenyl)methyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45494970
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide?
The IUPAC name of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide (CID 160949266) is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide is [H]N=S(=O)(CCC)c1nc(NC(=O)CC(C)C)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2.
What is the InChIKey of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide?
The InChIKey is SVNOMVPFQRBHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-4-9-31(23,30)21-25-19(24-17(28)10-13(2)3)16-11-18(29)27(20(16)26-21)12-14-5-7-15(22)8-6-14/h5-8,13,23H,4,9-12H2,1-3H3,(H,24,25,26,28).
What are the key properties of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide?
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide has a molecular weight of 463.99 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 160949266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).