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

C20H26FN5O — CID 95815440

IUPAC1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1cc(C[C@@H]2CNCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C20H26FN5O/c1-25(2)19-11-18(23-14-24-19)9-16-12-22-7-8-26(13-16)20(27)10-15-3-5-17(21)6-4-15/h3-6,11,14,16,22H,7-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyHVXWYFCXAWSWJB-MRXNPFEDSA-N
MW371.46 g/mol
LogP1.51
Rot. Bonds5

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

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 95815440) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID95815440
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)c1cc(C[C@@H]2CNCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C20H26FN5O/c1-25(2)19-11-18(23-14-24-19)9-16-12-22-7-8-26(13-16)20(27)10-15-3-5-17(21)6-4-15/h3-6,11,14,16,22H,7-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyHVXWYFCXAWSWJB-MRXNPFEDSA-N
XLogP1.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815424
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110253274
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
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
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (CID 95815440) is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)c1cc(C[C@@H]2CNCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1.
What is the InChIKey of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is HVXWYFCXAWSWJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-25(2)19-11-18(23-14-24-19)9-16-12-22-7-8-26(13-16)20(27)10-15-3-5-17(21)6-4-15/h3-6,11,14,16,22H,7-10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 371.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 95815440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).