N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide

C27H37N7O3S — CID 166983056

IUPACN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)C1CCCC1
InChIInChI=1S/C27H37N7O3S/c1-18-12-20(13-19(2)24(18)15-31-38(35,36)23-6-4-5-7-23)25-16-29-26(28)27(32-25)37-22-14-30-34(17-22)21-8-10-33(3)11-9-21/h12-14,16-17,21,23,31H,4-11,15H2,1-3H3,(H2,28,29)
InChIKeyAOYRCDKYMKUGGM-UHFFFAOYSA-N
MW539.71 g/mol
LogP3.96
Rot. Bonds8

About N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide

N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide (PubChem CID 166983056) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide
PubChem CID166983056
Molecular FormulaC27H37N7O3S
Molecular Weight539.71 g/mol
Exact Mass539.27
IUPAC NameN-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)C1CCCC1
InChIInChI=1S/C27H37N7O3S/c1-18-12-20(13-19(2)24(18)15-31-38(35,36)23-6-4-5-7-23)25-16-29-26(28)27(32-25)37-22-14-30-34(17-22)21-8-10-33(3)11-9-21/h12-14,16-17,21,23,31H,4-11,15H2,1-3H3,(H2,28,29)
InChIKeyAOYRCDKYMKUGGM-UHFFFAOYSA-N
XLogP3.96
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide?
The IUPAC name of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide (CID 166983056) is N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide?
The canonical SMILES for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNS(=O)(=O)C1CCCC1.
What is the InChIKey of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide?
The InChIKey is AOYRCDKYMKUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-18-12-20(13-19(2)24(18)15-31-38(35,36)23-6-4-5-7-23)25-16-29-26(28)27(32-25)37-22-14-30-34(17-22)21-8-10-33(3)11-9-21/h12-14,16-17,21,23,31H,4-11,15H2,1-3H3,(H2,28,29).
What are the key properties of N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide?
N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide has a molecular weight of 539.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]cyclopentanesulfonamide is sourced from PubChem (CID 166983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).