3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one

C21H36N6O2 — CID 125018230

IUPAC3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
SMILESCc1nc(N)nc(C)c1CCC(=O)N1CCC[C@](O)(CN2CCN(C)CC2)CC1
InChIInChI=1S/C21H36N6O2/c1-16-18(17(2)24-20(22)23-16)5-6-19(28)27-9-4-7-21(29,8-10-27)15-26-13-11-25(3)12-14-26/h29H,4-15H2,1-3H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyXNGGZIKHYUZNSF-OAQYLSRUSA-N
MW404.56 g/mol
LogP0.60
Rot. Bonds5

About 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one

3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one (PubChem CID 125018230) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
PubChem CID125018230
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
SMILESCc1nc(N)nc(C)c1CCC(=O)N1CCC[C@](O)(CN2CCN(C)CC2)CC1
InChIInChI=1S/C21H36N6O2/c1-16-18(17(2)24-20(22)23-16)5-6-19(28)27-9-4-7-21(29,8-10-27)15-26-13-11-25(3)12-14-26/h29H,4-15H2,1-3H3,(H2,22,23,24)/t21-/m1/s1
InChIKeyXNGGZIKHYUZNSF-OAQYLSRUSA-N
XLogP0.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 56908437
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 95723108
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
1-[(4S)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 125026140
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
CID 124955283
1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
CID 110123324
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 124991420
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 95719356
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56544815
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one (CID 125018230) is 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one is Cc1nc(N)nc(C)c1CCC(=O)N1CCC[C@](O)(CN2CCN(C)CC2)CC1.
What is the InChIKey of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one?
The InChIKey is XNGGZIKHYUZNSF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-16-18(17(2)24-20(22)23-16)5-6-19(28)27-9-4-7-21(29,8-10-27)15-26-13-11-25(3)12-14-26/h29H,4-15H2,1-3H3,(H2,22,23,24)/t21-/m1/s1.
What are the key properties of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one?
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one has a molecular weight of 404.56 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 125018230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).