1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C19H22N6O — CID 58073671

IUPAC1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C19H22N6O/c1-14-17(6-4-16-5-7-18(20)21-12-16)19(23-13-22-14)25-9-3-8-24(10-11-25)15(2)26/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21)
InChIKeyQXKWPMARGVJDLS-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.22
Rot. Bonds1

About 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 58073671) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID58073671
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C19H22N6O/c1-14-17(6-4-16-5-7-18(20)21-12-16)19(23-13-22-14)25-9-3-8-24(10-11-25)15(2)26/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21)
InChIKeyQXKWPMARGVJDLS-UHFFFAOYSA-N
XLogP1.22
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 58073671) is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QXKWPMARGVJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-14-17(6-4-16-5-7-18(20)21-12-16)19(23-13-22-14)25-9-3-8-24(10-11-25)15(2)26/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21).
What are the key properties of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 350.43 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 58073671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).