7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C18H22ClN5O2S — CID 147133202

IUPAC7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(NCC)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C18H22ClN5O2S/c1-3-9-27(20,26)18-22-16(21-4-2)14-10-15(25)24(17(14)23-18)11-12-5-7-13(19)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3,(H,21,22,23)
InChIKeyBQQBZRQJXUXYHS-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.47
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 147133202) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID147133202
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILES[H]N=S(=O)(CCC)c1nc(NCC)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C18H22ClN5O2S/c1-3-9-27(20,26)18-22-16(21-4-2)14-10-15(25)24(17(14)23-18)11-12-5-7-13(19)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3,(H,21,22,23)
InChIKeyBQQBZRQJXUXYHS-UHFFFAOYSA-N
XLogP3.47
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.47
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
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylbutanamide
CID 160949266
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-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162246502
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 147133202) is 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is [H]N=S(=O)(CCC)c1nc(NCC)c2c(n1)N(Cc1ccc(Cl)cc1)C(=O)C2.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BQQBZRQJXUXYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-3-9-27(20,26)18-22-16(21-4-2)14-10-15(25)24(17(14)23-18)11-12-5-7-13(19)8-6-12/h5-8,20H,3-4,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 407.93 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 147133202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).