methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate

C22H25N5O4 — CID 58029681

IUPACmethyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H25N5O4/c1-13-14(2)23-19-12-17(25-27(19)20(13)28)18-10-6-7-11-26(18)21(29)15-8-4-5-9-16(15)24-22(30)31-3/h4-5,8-9,12,18,25H,6-7,10-11H2,1-3H3,(H,24,30)/t18-/m0/s1
InChIKeyOCJMRMIBIROTMC-SFHVURJKSA-N
MW423.47 g/mol
LogP3.19
Rot. Bonds3

About methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate

methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 58029681) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
PubChem CID58029681
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namemethyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C22H25N5O4/c1-13-14(2)23-19-12-17(25-27(19)20(13)28)18-10-6-7-11-26(18)21(29)15-8-4-5-9-16(15)24-22(30)31-3/h4-5,8-9,12,18,25H,6-7,10-11H2,1-3H3,(H,24,30)/t18-/m0/s1
InChIKeyOCJMRMIBIROTMC-SFHVURJKSA-N
XLogP3.19
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate (CID 58029681) is methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate is COC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is OCJMRMIBIROTMC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-13-14(2)23-19-12-17(25-27(19)20(13)28)18-10-6-7-11-26(18)21(29)15-8-4-5-9-16(15)24-22(30)31-3/h4-5,8-9,12,18,25H,6-7,10-11H2,1-3H3,(H,24,30)/t18-/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate?
methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 58029681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).