(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

C17H24N6O — CID 70772401

IUPAC(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESCc1cc(N2CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cc(C)n1
InChIInChI=1S/C17H24N6O/c1-12-7-15(8-13(2)21-12)22-3-5-23(6-4-22)17(24)16(18)9-14-10-19-11-20-14/h7-8,10-11,16H,3-6,9,18H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyPWVJWIOKWPGRNH-INIZCTEOSA-N
MW328.42 g/mol
LogP0.64
Rot. Bonds4

About (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 70772401) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID70772401
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESCc1cc(N2CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cc(C)n1
InChIInChI=1S/C17H24N6O/c1-12-7-15(8-13(2)21-12)22-3-5-23(6-4-22)17(24)16(18)9-14-10-19-11-20-14/h7-8,10-11,16H,3-6,9,18H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyPWVJWIOKWPGRNH-INIZCTEOSA-N
XLogP0.64
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one 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

(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70759850
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69288367
(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
CID 56869213
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 154915178
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
8-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;dihydrochloride
CID 171322268
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one
CID 54055858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 70772401) is (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is Cc1cc(N2CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cc(C)n1.
What is the InChIKey of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is PWVJWIOKWPGRNH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N6O/c1-12-7-15(8-13(2)21-12)22-3-5-23(6-4-22)17(24)16(18)9-14-10-19-11-20-14/h7-8,10-11,16H,3-6,9,18H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 70772401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).