N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C16H24N6O5S — CID 91948089

IUPACN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCn1c(=O)c2[nH]c(CCCNC(=O)C3CCCN3S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C16H24N6O5S/c1-20-13-12(15(24)21(2)16(20)25)18-11(19-13)7-4-8-17-14(23)10-6-5-9-22(10)28(3,26)27/h10H,4-9H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyVFLBTBTVEWAQMN-UHFFFAOYSA-N
MW412.47 g/mol
LogP-1.57
Rot. Bonds6

About N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 91948089) has the molecular formula C16H24N6O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID91948089
Molecular FormulaC16H24N6O5S
Molecular Weight412.47 g/mol
Exact Mass412.15
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCn1c(=O)c2[nH]c(CCCNC(=O)C3CCCN3S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C16H24N6O5S/c1-20-13-12(15(24)21(2)16(20)25)18-11(19-13)7-4-8-17-14(23)10-6-5-9-22(10)28(3,26)27/h10H,4-9H2,1-3H3,(H,17,23)(H,18,19)
InChIKeyVFLBTBTVEWAQMN-UHFFFAOYSA-N
XLogP-1.57
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
CID 118792152
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 47165617
6-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 43352987
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
CID 91948094
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
CID 91948144
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-(3-methyl-2-propan-2-ylbutyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 102915113
(2S)-N-(3-methoxypropyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94106905
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 110753679
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91771287

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 91948089) is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide is Cn1c(=O)c2[nH]c(CCCNC(=O)C3CCCN3S(C)(=O)=O)nc2n(C)c1=O.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is VFLBTBTVEWAQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O5S/c1-20-13-12(15(24)21(2)16(20)25)18-11(19-13)7-4-8-17-14(23)10-6-5-9-22(10)28(3,26)27/h10H,4-9H2,1-3H3,(H,17,23)(H,18,19).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91948089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).