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

C18H20ClN5O3S — CID 157062844

IUPACN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(C)=O)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C18H20ClN5O3S/c1-3-8-28(20,27)18-22-16(21-11(2)25)14-9-15(26)24(17(14)23-18)10-12-4-6-13(19)7-5-12/h4-7,20H,3,8-10H2,1-2H3,(H,21,22,23,25)
InChIKeyABNIRTYIVZODBP-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.99
Rot. Bonds6

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

N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide (PubChem CID 157062844) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
PubChem CID157062844
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(C)=O)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C18H20ClN5O3S/c1-3-8-28(20,27)18-22-16(21-11(2)25)14-9-15(26)24(17(14)23-18)10-12-4-6-13(19)7-5-12/h4-7,20H,3,8-10H2,1-2H3,(H,21,22,23,25)
InChIKeyABNIRTYIVZODBP-UHFFFAOYSA-N
XLogP2.99
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158131139
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
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159835349
4-chloro-7-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158880881
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
2-amino-N-[1-[(4-chlorophenyl)methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-2-methylpentanamide
CID 119756427

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]acetamide?
The IUPAC name of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide (CID 157062844) is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide is [H]N=S(=O)(CCC)c1nc(NC(C)=O)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]acetamide?
The InChIKey is ABNIRTYIVZODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-3-8-28(20,27)18-22-16(21-11(2)25)14-9-15(26)24(17(14)23-18)10-12-4-6-13(19)7-5-12/h4-7,20H,3,8-10H2,1-2H3,(H,21,22,23,25).
What are the key properties of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 421.91 g/mol, XLogP of 2.99, 6 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]acetamide is sourced from PubChem (CID 157062844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).