(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

C19H27N7O3 — CID 154918673

About (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154918673) has the molecular formula C19H27N7O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

• Compound Name: (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
• PubChem CID: 154918673
• Molecular Formula: C19H27N7O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.22
• IUPAC Name: (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
• SMILES: CCc1n[nH]c(CN2CCCN(C(=O)c3cnc(C4CC4)nc3)CC2)n1.O=CO
• InChI: InChI=1S/C18H25N7O.CH2O2/c1-2-15-21-16(23-22-15)12-24-6-3-7-25(9-8-24)18(26)14-10-19-17(20-11-14)13-4-5-13;2-1-3/h10-11,13H,2-9,12H2,1H3,(H,21,22,23);1H,(H,2,3)
• InChIKey: ADJDYYRQDCZGTE-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?

The IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154918673) is (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.

What is the SMILES notation for (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?

The canonical SMILES for (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is CCc1n[nH]c(CN2CCCN(C(=O)c3cnc(C4CC4)nc3)CC2)n1.O=CO.

What is the InChIKey of (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?

The InChIKey is ADJDYYRQDCZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O.CH2O2/c1-2-15-21-16(23-22-15)12-24-6-3-7-25(9-8-24)18(26)14-10-19-17(20-11-14)13-4-5-13;2-1-3/h10-11,13H,2-9,12H2,1H3,(H,21,22,23);1H,(H,2,3).

What are the key properties of (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?

(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 401.47 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154918673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).