N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

C29H40N8O3S — CID 123685962

IUPACN-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CC(C)NC(C)C4)n3n2)c1
InChIInChI=1S/C29H40N8O3S/c1-19-9-10-23(33-41(4,39)40)22(14-19)29(38)36-13-6-5-8-25(36)24-15-27-31-26(34-11-7-12-34)16-28(37(27)32-24)35-17-20(2)30-21(3)18-35/h9-10,14-16,20-21,25,30,33H,5-8,11-13,17-18H2,1-4H3
InChIKeyNNQJIWMIBFGNMH-UHFFFAOYSA-N
MW580.76 g/mol
LogP3.17
Rot. Bonds6

About N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 123685962) has the molecular formula C29H40N8O3S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID123685962
Molecular FormulaC29H40N8O3S
Molecular Weight580.76 g/mol
Exact Mass580.29
IUPAC NameN-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CC(C)NC(C)C4)n3n2)c1
InChIInChI=1S/C29H40N8O3S/c1-19-9-10-23(33-41(4,39)40)22(14-19)29(38)36-13-6-5-8-25(36)24-15-27-31-26(34-11-7-12-34)16-28(37(27)32-24)35-17-20(2)30-21(3)18-35/h9-10,14-16,20-21,25,30,33H,5-8,11-13,17-18H2,1-4H3
InChIKeyNNQJIWMIBFGNMH-UHFFFAOYSA-N
XLogP3.17
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 123685962) is N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc(N4CC(C)NC(C)C4)n3n2)c1.
What is the InChIKey of N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is NNQJIWMIBFGNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3S/c1-19-9-10-23(33-41(4,39)40)22(14-19)29(38)36-13-6-5-8-25(36)24-15-27-31-26(34-11-7-12-34)16-28(37(27)32-24)35-17-20(2)30-21(3)18-35/h9-10,14-16,20-21,25,30,33H,5-8,11-13,17-18H2,1-4H3.
What are the key properties of N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 580.76 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-(azetidin-1-yl)-7-(3,5-dimethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 123685962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).