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

C26H34N6O3S — CID 76668347

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[2-(5,6-dimethyl-7-pyrrolidin-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(N4CCCC4)n3n2)c1
InChIInChI=1S/C26H34N6O3S/c1-17-10-11-21(29-36(4,34)35)20(15-17)26(33)31-14-6-5-9-23(31)22-16-24-27-19(3)18(2)25(32(24)28-22)30-12-7-8-13-30/h10-11,15-16,23,29H,5-9,12-14H2,1-4H3
InChIKeyXZDJNCRRTPWTEZ-UHFFFAOYSA-N
MW510.66 g/mol
LogP3.99
Rot. Bonds5

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

N-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 76668347) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID76668347
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC NameN-[2-[2-(5,6-dimethyl-7-pyrrolidin-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(N4CCCC4)n3n2)c1
InChIInChI=1S/C26H34N6O3S/c1-17-10-11-21(29-36(4,34)35)20(15-17)26(33)31-14-6-5-9-23(31)22-16-24-27-19(3)18(2)25(32(24)28-22)30-12-7-8-13-30/h10-11,15-16,23,29H,5-9,12-14H2,1-4H3
InChIKeyXZDJNCRRTPWTEZ-UHFFFAOYSA-N
XLogP3.99
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.99
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-pyrrolidin-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-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 76668347) is N-[2-[2-(5,6-dimethyl-7-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N4CCCC4)n3n2)c1.
What is the InChIKey of N-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is XZDJNCRRTPWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-17-10-11-21(29-36(4,34)35)20(15-17)26(33)31-14-6-5-9-23(31)22-16-24-27-19(3)18(2)25(32(24)28-22)30-12-7-8-13-30/h10-11,15-16,23,29H,5-9,12-14H2,1-4H3.
What are the key properties of N-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 3.99, 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-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 76668347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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