2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H25N5O2 — CID 58029346

IUPAC2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(N)c1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C21H25N5O2/c1-12-7-6-8-15(22)19(12)21(28)25-10-5-4-9-17(25)16-11-18-23-14(3)13(2)20(27)26(18)24-16/h6-8,11,17,24H,4-5,9-10,22H2,1-3H3/t17-/m0/s1
InChIKeyWKSQDLBHASDZAS-KRWDZBQOSA-N
MW379.46 g/mol
LogP2.90
Rot. Bonds2

About 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 58029346) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID58029346
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(N)c1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C21H25N5O2/c1-12-7-6-8-15(22)19(12)21(28)25-10-5-4-9-17(25)16-11-18-23-14(3)13(2)20(27)26(18)24-16/h6-8,11,17,24H,4-5,9-10,22H2,1-3H3/t17-/m0/s1
InChIKeyWKSQDLBHASDZAS-KRWDZBQOSA-N
XLogP2.90
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-(2-aminobenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029868
2-(1-benzoylpiperidin-2-yl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123507904
5,6-dimethyl-2-[(2S)-1-[2-(methylamino)benzoyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 58029804
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
2-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214716
5,6-dimethyl-2-[1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214727
5,6-dimethyl-2-[1-(oxolane-3-carbonyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216099
2-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214719
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide
CID 67523026
5,6-dimethyl-2-(1-phenacylpiperidin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130193018
5,6-dimethyl-2-[1-(2-pyridin-2-ylacetyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214720
6-fluoro-5-methyl-2-[1-(pyridine-3-carbonyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216142

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 58029346) is 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cccc(N)c1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WKSQDLBHASDZAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-12-7-6-8-15(22)19(12)21(28)25-10-5-4-9-17(25)16-11-18-23-14(3)13(2)20(27)26(18)24-16/h6-8,11,17,24H,4-5,9-10,22H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.46 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-6-methylbenzoyl)piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).