2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide

C17H21N7O3S — CID 90619550

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCC2CCCN2c2nccs2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-21-14-13(15(26)22(2)17(21)27)23(10-20-14)9-12(25)19-8-11-4-3-6-24(11)16-18-5-7-28-16/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,19,25)
InChIKeyQFWOHLDYEWKYEW-UHFFFAOYSA-N
MW403.47 g/mol
LogP-0.32
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 90619550) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID90619550
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCC2CCCN2c2nccs2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-21-14-13(15(26)22(2)17(21)27)23(10-20-14)9-12(25)19-8-11-4-3-6-24(11)16-18-5-7-28-16/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,19,25)
InChIKeyQFWOHLDYEWKYEW-UHFFFAOYSA-N
XLogP-0.32
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
CID 121144783
2-(1,3-dioxoisoindol-2-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619529
3-(4-oxoquinazolin-3-yl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 99874645
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-pyrimidin-2-ylsulfanyl-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619576
5-methyl-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
CID 90619538
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide
CID 3430224
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
2-(2-fluorophenoxy)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619345

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide (CID 90619550) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCC2CCCN2c2nccs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is QFWOHLDYEWKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-21-14-13(15(26)22(2)17(21)27)23(10-20-14)9-12(25)19-8-11-4-3-6-24(11)16-18-5-7-28-16/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H,19,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 403.47 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 90619550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).