(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H25N7O — CID 118740462

IUPAC(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1nnc2n1C(C(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C18H25N7O/c1-18(2,3)16-22-21-14-6-5-13(25(14)16)15(26)23-9-11-24(12-10-23)17-19-7-4-8-20-17/h4,7-8,13H,5-6,9-12H2,1-3H3
InChIKeyVTDYTVZVNMENQR-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.20
Rot. Bonds2

About (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 118740462) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID118740462
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1nnc2n1C(C(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C18H25N7O/c1-18(2,3)16-22-21-14-6-5-13(25(14)16)15(26)23-9-11-24(12-10-23)17-19-7-4-8-20-17/h4,7-8,13H,5-6,9-12H2,1-3H3
InChIKeyVTDYTVZVNMENQR-UHFFFAOYSA-N
XLogP1.20
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 118740462) is (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)(C)c1nnc2n1C(C(=O)N1CCN(c3ncccn3)CC1)CC2.
What is the InChIKey of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VTDYTVZVNMENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-18(2,3)16-22-21-14-6-5-13(25(14)16)15(26)23-9-11-24(12-10-23)17-19-7-4-8-20-17/h4,7-8,13H,5-6,9-12H2,1-3H3.
What are the key properties of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 355.45 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).