2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H28N6O2 — CID 43889277

IUPAC2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3ccccc3)[nH]n2c(=O)c1CCC(=O)N1CCCCC1C
InChIInChI=1S/C22H28N6O2/c1-15-8-6-7-13-27(15)19(29)12-11-18-16(2)24-22-25-21(26-28(22)20(18)30)23-14-17-9-4-3-5-10-17/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyRYTGQHJGMXZNSU-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.67
Rot. Bonds6

About 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 43889277) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID43889277
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3ccccc3)[nH]n2c(=O)c1CCC(=O)N1CCCCC1C
InChIInChI=1S/C22H28N6O2/c1-15-8-6-7-13-27(15)19(29)12-11-18-16(2)24-22-25-21(26-28(22)20(18)30)23-14-17-9-4-3-5-10-17/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyRYTGQHJGMXZNSU-UHFFFAOYSA-N
XLogP2.67
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzylamino)-6-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889278
ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 23610695
2-[2-(benzylamino)benzimidazol-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 9119343
N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2-phenylmethoxyacetamide
CID 95286453
4,6-dimethyl-5-[3-oxo-3-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 99947148
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
(5S)-5-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 41012964
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
6-[3-(3-anilinopiperidin-1-yl)-3-oxopropyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 154863361
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 43889277) is 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(NCc3ccccc3)[nH]n2c(=O)c1CCC(=O)N1CCCCC1C.
What is the InChIKey of 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RYTGQHJGMXZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-8-6-7-13-27(15)19(29)12-11-18-16(2)24-22-25-21(26-28(22)20(18)30)23-14-17-9-4-3-5-10-17/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 408.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 43889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).