N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

C23H30N6O3S — CID 58030031

IUPACN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C23H30N6O3S/c1-14-9-10-18(27-33(5,31)32)17(12-14)23(30)28-11-7-6-8-20(28)19-13-21-25-16(3)15(2)22(24-4)29(21)26-19/h9-10,12-13,20,24,27H,6-8,11H2,1-5H3/t20-/m0/s1
InChIKeyDYBMCEBGCQBORH-FQEVSTJZSA-N
MW470.60 g/mol
LogP3.44
Rot. Bonds5

About N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 58030031) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 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]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID58030031
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC NameN-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12
InChIInChI=1S/C23H30N6O3S/c1-14-9-10-18(27-33(5,31)32)17(12-14)23(30)28-11-7-6-8-20(28)19-13-21-25-16(3)15(2)22(24-4)29(21)26-19/h9-10,12-13,20,24,27H,6-8,11H2,1-5H3/t20-/m0/s1
InChIKeyDYBMCEBGCQBORH-FQEVSTJZSA-N
XLogP3.44
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.44
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]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 58030031) is N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(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]-4-methylphenyl]methanesulfonamide?
The InChIKey is DYBMCEBGCQBORH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14-9-10-18(27-33(5,31)32)17(12-14)23(30)28-11-7-6-8-20(28)19-13-21-25-16(3)15(2)22(24-4)29(21)26-19/h9-10,12-13,20,24,27H,6-8,11H2,1-5H3/t20-/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]-4-methylphenyl]methanesulfonamide?
N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 470.60 g/mol, XLogP of 3.44, 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]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 58030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).