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

C27H36N6O3S — CID 76668310

IUPACN-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(N4CCCCC4)n3n2)c1
InChIInChI=1S/C27H36N6O3S/c1-18-11-12-22(30-37(4,35)36)21(16-18)27(34)32-15-9-6-10-24(32)23-17-25-28-20(3)19(2)26(33(25)29-23)31-13-7-5-8-14-31/h11-12,16-17,24,30H,5-10,13-15H2,1-4H3
InChIKeyJHTSPEJYHMUASZ-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.38
Rot. Bonds5

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

N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 76668310) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID76668310
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(N4CCCCC4)n3n2)c1
InChIInChI=1S/C27H36N6O3S/c1-18-11-12-22(30-37(4,35)36)21(16-18)27(34)32-15-9-6-10-24(32)23-17-25-28-20(3)19(2)26(33(25)29-23)31-13-7-5-8-14-31/h11-12,16-17,24,30H,5-10,13-15H2,1-4H3
InChIKeyJHTSPEJYHMUASZ-UHFFFAOYSA-N
XLogP4.38
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 76668310) is N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(N4CCCCC4)n3n2)c1.
What is the InChIKey of N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is JHTSPEJYHMUASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-18-11-12-22(30-37(4,35)36)21(16-18)27(34)32-15-9-6-10-24(32)23-17-25-28-20(3)19(2)26(33(25)29-23)31-13-7-5-8-14-31/h11-12,16-17,24,30H,5-10,13-15H2,1-4H3.
What are the key properties of N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 524.69 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 76668310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).