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

C16H19N7O3S — CID 121144783

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC2CCN(c3nccs3)C2)n(C)c1=O
InChIInChI=1S/C16H19N7O3S/c1-20-13-12(14(25)21(2)16(20)26)23(9-18-13)8-11(24)19-10-3-5-22(7-10)15-17-4-6-27-15/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,19,24)
InChIKeyFAAVYUCMYUSLQR-UHFFFAOYSA-N
MW389.44 g/mol
LogP-0.71
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide (PubChem CID 121144783) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
PubChem CID121144783
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC2CCN(c3nccs3)C2)n(C)c1=O
InChIInChI=1S/C16H19N7O3S/c1-20-13-12(14(25)21(2)16(20)26)23(9-18-13)8-11(24)19-10-3-5-22(7-10)15-17-4-6-27-15/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,19,24)
InChIKeyFAAVYUCMYUSLQR-UHFFFAOYSA-N
XLogP-0.71
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-3-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide (CID 121144783) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NC2CCN(c3nccs3)C2)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-3-yl]acetamide?
The InChIKey is FAAVYUCMYUSLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-20-13-12(14(25)21(2)16(20)26)23(9-18-13)8-11(24)19-10-3-5-22(7-10)15-17-4-6-27-15/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,19,24).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 389.44 g/mol, XLogP of -0.71, 4 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-3-yl]acetamide is sourced from PubChem (CID 121144783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).