(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

C18H25N7O — CID 129336107

IUPAC(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(Cc3cnc4ncccn34)CC2)no1
InChIInChI=1S/C18H25N7O/c1-14-21-17(22-26-14)13-23(2)15-5-3-8-24(10-6-15)12-16-11-20-18-19-7-4-9-25(16)18/h4,7,9,11,15H,3,5-6,8,10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyJPYJPUUSRNHKEU-HNNXBMFYSA-N
MW355.45 g/mol
LogP1.91
Rot. Bonds5

About (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (PubChem CID 129336107) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
PubChem CID129336107
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCc1nc(CN(C)[C@H]2CCCN(Cc3cnc4ncccn34)CC2)no1
InChIInChI=1S/C18H25N7O/c1-14-21-17(22-26-14)13-23(2)15-5-3-8-24(10-6-15)12-16-11-20-18-19-7-4-9-25(16)18/h4,7,9,11,15H,3,5-6,8,10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyJPYJPUUSRNHKEU-HNNXBMFYSA-N
XLogP1.91
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129344375
1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998640
1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;hydrochloride
CID 120857600
1-(2-amino-2-methylpropyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 120857603
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
CID 167765636
(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
CID 129339399
(4R)-1-(5-fluoropyrimidin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129331525
[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129336443
N-methyl-N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]pyridin-2-amine
CID 155975492
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
CID 129335291
(2R)-1-[(3R)-3-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 100837588
5-methyl-3-[[4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 166623725

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (CID 129336107) is (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is Cc1nc(CN(C)[C@H]2CCCN(Cc3cnc4ncccn34)CC2)no1.
What is the InChIKey of (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The InChIKey is JPYJPUUSRNHKEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-14-21-17(22-26-14)13-23(2)15-5-3-8-24(10-6-15)12-16-11-20-18-19-7-4-9-25(16)18/h4,7,9,11,15H,3,5-6,8,10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine has a molecular weight of 355.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 129336107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).