N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C21H25N5O3S — CID 58029357

IUPACN-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)cc2nc1C
InChIInChI=1S/C21H25N5O3S/c1-14-13-26-20(22-15(14)2)12-18(23-26)19-10-6-7-11-25(19)21(27)16-8-4-5-9-17(16)24-30(3,28)29/h4-5,8-9,12-13,19,24H,6-7,10-11H2,1-3H3/t19-/m0/s1
InChIKeyCGIMFAGMMOHMOK-IBGZPJMESA-N
MW427.53 g/mol
LogP3.09
Rot. Bonds4

About N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029357) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029357
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)cc2nc1C
InChIInChI=1S/C21H25N5O3S/c1-14-13-26-20(22-15(14)2)12-18(23-26)19-10-6-7-11-25(19)21(27)16-8-4-5-9-17(16)24-30(3,28)29/h4-5,8-9,12-13,19,24H,6-7,10-11H2,1-3H3/t19-/m0/s1
InChIKeyCGIMFAGMMOHMOK-IBGZPJMESA-N
XLogP3.09
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029357) is N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)cc2nc1C.
What is the InChIKey of N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is CGIMFAGMMOHMOK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-13-26-20(22-15(14)2)12-18(23-26)19-10-6-7-11-25(19)21(27)16-8-4-5-9-17(16)24-30(3,28)29/h4-5,8-9,12-13,19,24H,6-7,10-11H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).