1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C20H28N6O — CID 95815355

IUPAC1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccn2)C[C@@H](Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C20H28N6O/c1-16(27)26-9-8-25(14-18-6-4-5-7-21-18)12-17(13-26)10-19-11-20(24(2)3)23-15-22-19/h4-7,11,15,17H,8-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyVKGFFRDRTWCCRE-QGZVFWFLSA-N
MW368.49 g/mol
LogP1.46
Rot. Bonds5

About 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95815355) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID95815355
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccn2)C[C@@H](Cc2cc(N(C)C)ncn2)C1
InChIInChI=1S/C20H28N6O/c1-16(27)26-9-8-25(14-18-6-4-5-7-21-18)12-17(13-26)10-19-11-20(24(2)3)23-15-22-19/h4-7,11,15,17H,8-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyVKGFFRDRTWCCRE-QGZVFWFLSA-N
XLogP1.46
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110253285
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
2-cyclopentyl-1-[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]ethanone
CID 95815453
2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 124987201
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methylsulfonyl-1,4-diazepan-1-yl]-2-methylprop-2-en-1-one
CID 175657921
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 95815355) is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccccn2)C[C@@H](Cc2cc(N(C)C)ncn2)C1.
What is the InChIKey of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VKGFFRDRTWCCRE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N6O/c1-16(27)26-9-8-25(14-18-6-4-5-7-21-18)12-17(13-26)10-19-11-20(24(2)3)23-15-22-19/h4-7,11,15,17H,8-10,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.49 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95815355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).