N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide

C21H27N5O3S — CID 160708622

IUPACN-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
SMILESCCCCC(=O)N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C21H27N5O3S/c1-3-5-11-17(27)25-30(29,12-4-2)21-23-19(22)16-13-18(28)26(20(16)24-21)14-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyRROCBIFCXZFYRF-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.10
Rot. Bonds8

About N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide

N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide (PubChem CID 160708622) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide.

Molecular Properties

Compound NameN-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
PubChem CID160708622
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
SMILESCCCCC(=O)N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C21H27N5O3S/c1-3-5-11-17(27)25-30(29,12-4-2)21-23-19(22)16-13-18(28)26(20(16)24-21)14-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyRROCBIFCXZFYRF-UHFFFAOYSA-N
XLogP3.10
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 122683491
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-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-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
N-[7-[(4-chlorophenyl)methyl]-6-oxo-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 157062844
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147133202
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide?
The IUPAC name of N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide (CID 160708622) is N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide.
What is the SMILES notation for N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide?
The canonical SMILES for N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide is CCCCC(=O)N=S(=O)(CCC)c1nc(N)c2c(n1)N(Cc1ccccc1)C(=O)C2.
What is the InChIKey of N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide?
The InChIKey is RROCBIFCXZFYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-3-5-11-17(27)25-30(29,12-4-2)21-23-19(22)16-13-18(28)26(20(16)24-21)14-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H2,22,23,24).
What are the key properties of N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide?
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide has a molecular weight of 429.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide is sourced from PubChem (CID 160708622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).