N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C22H27N5O3S — CID 56598098

IUPACN-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C
InChIInChI=1S/C22H27N5O3S/c1-14-15(2)23-21-13-19(24-27(21)16(14)3)20-11-7-8-12-26(20)22(28)17-9-5-6-10-18(17)25-31(4,29)30/h5-6,9-10,13,20,25H,7-8,11-12H2,1-4H3/t20-/m0/s1
InChIKeyOMEZQWUFWXMVAW-FQEVSTJZSA-N
MW441.56 g/mol
LogP3.39
Rot. Bonds4

About N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 56598098) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID56598098
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C
InChIInChI=1S/C22H27N5O3S/c1-14-15(2)23-21-13-19(24-27(21)16(14)3)20-11-7-8-12-26(20)22(28)17-9-5-6-10-18(17)25-31(4,29)30/h5-6,9-10,13,20,25H,7-8,11-12H2,1-4H3/t20-/m0/s1
InChIKeyOMEZQWUFWXMVAW-FQEVSTJZSA-N
XLogP3.39
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.39
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-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 56598098) is N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C.
What is the InChIKey of N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is OMEZQWUFWXMVAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-15(2)23-21-13-19(24-27(21)16(14)3)20-11-7-8-12-26(20)22(28)17-9-5-6-10-18(17)25-31(4,29)30/h5-6,9-10,13,20,25H,7-8,11-12H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 3.39, 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-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56598098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).