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

C22H28N6O3S — CID 58030143

IUPACN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C22H28N6O3S/c1-14-15(2)24-20-13-18(25-28(20)21(14)23-3)19-11-7-8-12-27(19)22(29)16-9-5-6-10-17(16)26-32(4,30)31/h5-6,9-10,13,19,23,26H,7-8,11-12H2,1-4H3/t19-/m0/s1
InChIKeyMMRHRRDITCHEHQ-IBGZPJMESA-N
MW456.57 g/mol
LogP3.13
Rot. Bonds5

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

N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58030143) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58030143
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C22H28N6O3S/c1-14-15(2)24-20-13-18(25-28(20)21(14)23-3)19-11-7-8-12-27(19)22(29)16-9-5-6-10-17(16)26-32(4,30)31/h5-6,9-10,13,19,23,26H,7-8,11-12H2,1-4H3/t19-/m0/s1
InChIKeyMMRHRRDITCHEHQ-IBGZPJMESA-N
XLogP3.13
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58030143) is N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12.
What is the InChIKey of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is MMRHRRDITCHEHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-14-15(2)24-20-13-18(25-28(20)21(14)23-3)19-11-7-8-12-27(19)22(29)16-9-5-6-10-17(16)26-32(4,30)31/h5-6,9-10,13,19,23,26H,7-8,11-12H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).