3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C12H13N7O2S — CID 16594449

IUPAC3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCn2cnc3c(cnn3C)c2=O)s1
InChIInChI=1S/C12H13N7O2S/c1-7-16-17-12(22-7)15-9(20)3-4-19-6-13-10-8(11(19)21)5-14-18(10)2/h5-6H,3-4H2,1-2H3,(H,15,17,20)
InChIKeyYAHGNSRUQLHSHL-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.32
Rot. Bonds4

About 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 16594449) has the molecular formula C12H13N7O2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID16594449
Molecular FormulaC12H13N7O2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCn2cnc3c(cnn3C)c2=O)s1
InChIInChI=1S/C12H13N7O2S/c1-7-16-17-12(22-7)15-9(20)3-4-19-6-13-10-8(11(19)21)5-14-18(10)2/h5-6H,3-4H2,1-2H3,(H,15,17,20)
InChIKeyYAHGNSRUQLHSHL-UHFFFAOYSA-N
XLogP0.32
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 16594449) is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)CCn2cnc3c(cnn3C)c2=O)s1.
What is the InChIKey of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YAHGNSRUQLHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2S/c1-7-16-17-12(22-7)15-9(20)3-4-19-6-13-10-8(11(19)21)5-14-18(10)2/h5-6H,3-4H2,1-2H3,(H,15,17,20).
What are the key properties of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 319.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 16594449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).