(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone

C23H25N5O — CID 46605705

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O/c29-22(20-9-4-10-21(17-20)26-23-24-11-5-12-25-23)28-14-6-13-27(15-16-28)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,24,25,26)
InChIKeyGYDREIDYOSTMRF-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.57
Rot. Bonds5

About (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 46605705) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID46605705
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O/c29-22(20-9-4-10-21(17-20)26-23-24-11-5-12-25-23)28-14-6-13-27(15-16-28)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,24,25,26)
InChIKeyGYDREIDYOSTMRF-UHFFFAOYSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone 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

(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
CID 110076313
(4-benzylpiperazin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574439
(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 154842430
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109261079

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 46605705) is (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is GYDREIDYOSTMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-22(20-9-4-10-21(17-20)26-23-24-11-5-12-25-23)28-14-6-13-27(15-16-28)18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,24,25,26).
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 387.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 46605705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).