1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C21H25N7O — CID 155985751

IUPAC1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N)n2)CC(Cc2ccnc3cccnc23)C1
InChIInChI=1S/C21H25N7O/c1-14-10-19(26-21(22)25-14)28-9-8-27(15(2)29)12-16(13-28)11-17-5-7-23-18-4-3-6-24-20(17)18/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,22,25,26)
InChIKeyFQUHMZFYEGBOII-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.84
Rot. Bonds3

About 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 155985751) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID155985751
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N)n2)CC(Cc2ccnc3cccnc23)C1
InChIInChI=1S/C21H25N7O/c1-14-10-19(26-21(22)25-14)28-9-8-27(15(2)29)12-16(13-28)11-17-5-7-23-18-4-3-6-24-20(17)18/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,22,25,26)
InChIKeyFQUHMZFYEGBOII-UHFFFAOYSA-N
XLogP1.84
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 155985751) is 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(N)n2)CC(Cc2ccnc3cccnc23)C1.
What is the InChIKey of 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FQUHMZFYEGBOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14-10-19(26-21(22)25-14)28-9-8-27(15(2)29)12-16(13-28)11-17-5-7-23-18-4-3-6-24-20(17)18/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,22,25,26).
What are the key properties of 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 391.48 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-methylpyrimidin-4-yl)-6-(1,5-naphthyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155985751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).