(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one

C14H19N5O — CID 95877149

IUPAC(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
SMILESCc1cc(N[C@H]2CCCCNC2=O)n2nc(C)cc2n1
InChIInChI=1S/C14H19N5O/c1-9-7-13(19-12(16-9)8-10(2)18-19)17-11-5-3-4-6-15-14(11)20/h7-8,11,17H,3-6H2,1-2H3,(H,15,20)/t11-/m0/s1
InChIKeyUWWDEQCPECOEFW-NSHDSACASA-N
MW273.34 g/mol
LogP1.43
Rot. Bonds2

About (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one

(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one (PubChem CID 95877149) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
PubChem CID95877149
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
SMILESCc1cc(N[C@H]2CCCCNC2=O)n2nc(C)cc2n1
InChIInChI=1S/C14H19N5O/c1-9-7-13(19-12(16-9)8-10(2)18-19)17-11-5-3-4-6-15-14(11)20/h7-8,11,17H,3-6H2,1-2H3,(H,15,20)/t11-/m0/s1
InChIKeyUWWDEQCPECOEFW-NSHDSACASA-N
XLogP1.43
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The IUPAC name of (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one (CID 95877149) is (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The canonical SMILES for (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one is Cc1cc(N[C@H]2CCCCNC2=O)n2nc(C)cc2n1.
What is the InChIKey of (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
The InChIKey is UWWDEQCPECOEFW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5O/c1-9-7-13(19-12(16-9)8-10(2)18-19)17-11-5-3-4-6-15-14(11)20/h7-8,11,17H,3-6H2,1-2H3,(H,15,20)/t11-/m0/s1.
What are the key properties of (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one?
(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one has a molecular weight of 273.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one is sourced from PubChem (CID 95877149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).