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

C22H28ClN5O3S — CID 159959371

IUPACN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(=O)C(CC)CC)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C22H28ClN5O3S/c1-4-11-32(24,31)22-26-19(25-21(30)15(5-2)6-3)17-12-18(29)28(20(17)27-22)13-14-7-9-16(23)10-8-14/h7-10,15,24H,4-6,11-13H2,1-3H3,(H,25,26,27,30)
InChIKeyODCYFGSQEPRCJO-UHFFFAOYSA-N
MW478.02 g/mol
LogP4.41
Rot. Bonds9

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

N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide (PubChem CID 159959371) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide
PubChem CID159959371
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC NameN-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide
SMILES[H]N=S(=O)(CCC)c1nc(NC(=O)C(CC)CC)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C22H28ClN5O3S/c1-4-11-32(24,31)22-26-19(25-21(30)15(5-2)6-3)17-12-18(29)28(20(17)27-22)13-14-7-9-16(23)10-8-14/h7-10,15,24H,4-6,11-13H2,1-3H3,(H,25,26,27,30)
InChIKeyODCYFGSQEPRCJO-UHFFFAOYSA-N
XLogP4.41
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 54.41
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]-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-[(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-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide
CID 139450603
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-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058

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]-2-ethylbutanamide?
The IUPAC name of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide (CID 159959371) is N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide?
The canonical SMILES for N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide is [H]N=S(=O)(CCC)c1nc(NC(=O)C(CC)CC)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]-2-ethylbutanamide?
The InChIKey is ODCYFGSQEPRCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-4-11-32(24,31)22-26-19(25-21(30)15(5-2)6-3)17-12-18(29)28(20(17)27-22)13-14-7-9-16(23)10-8-14/h7-10,15,24H,4-6,11-13H2,1-3H3,(H,25,26,27,30).
What are the key properties of N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide?
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylbutanamide has a molecular weight of 478.02 g/mol, XLogP of 4.41, 9 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]-2-ethylbutanamide is sourced from PubChem (CID 159959371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).