3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

C15H19ClN6O — CID 56739104

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCc1nc(Cl)n[nH]1)C2
InChIInChI=1S/C15H19ClN6O/c1-9(2)5-13-17-6-10-7-22(8-11(10)18-13)14(23)4-3-12-19-15(16)21-20-12/h6,9H,3-5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyDFCXZZBCSHQMOB-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.92
Rot. Bonds5

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one (PubChem CID 56739104) has the molecular formula C15H19ClN6O and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
PubChem CID56739104
Molecular FormulaC15H19ClN6O
Molecular Weight334.81 g/mol
Exact Mass334.13
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCc1nc(Cl)n[nH]1)C2
InChIInChI=1S/C15H19ClN6O/c1-9(2)5-13-17-6-10-7-22(8-11(10)18-13)14(23)4-3-12-19-15(16)21-20-12/h6,9H,3-5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyDFCXZZBCSHQMOB-UHFFFAOYSA-N
XLogP1.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one (CID 56739104) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one is CC(C)Cc1ncc2c(n1)CN(C(=O)CCc1nc(Cl)n[nH]1)C2.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is DFCXZZBCSHQMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O/c1-9(2)5-13-17-6-10-7-22(8-11(10)18-13)14(23)4-3-12-19-15(16)21-20-12/h6,9H,3-5,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 334.81 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 56739104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).