N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide

C29H36N8O3S — CID 6539959

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36N8O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)31-19-32-29)27(33-37)20-8-13-24(25(18-20)40-2)34-41(38,39)23-6-4-3-5-7-23/h3-8,13,18-19,21-22,34H,9-12,14-17H2,1-2H3,(H2,30,31,32)
InChIKeyJGALCNDBIKCRNM-UHFFFAOYSA-N
MW576.73 g/mol
LogP3.62
Rot. Bonds7

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide (PubChem CID 6539959) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
PubChem CID6539959
Molecular FormulaC29H36N8O3S
Molecular Weight576.73 g/mol
Exact Mass576.26
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36N8O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)31-19-32-29)27(33-37)20-8-13-24(25(18-20)40-2)34-41(38,39)23-6-4-3-5-7-23/h3-8,13,18-19,21-22,34H,9-12,14-17H2,1-2H3,(H2,30,31,32)
InChIKeyJGALCNDBIKCRNM-UHFFFAOYSA-N
XLogP3.62
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide (CID 6539959) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide?
The InChIKey is JGALCNDBIKCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)31-19-32-29)27(33-37)20-8-13-24(25(18-20)40-2)34-41(38,39)23-6-4-3-5-7-23/h3-8,13,18-19,21-22,34H,9-12,14-17H2,1-2H3,(H2,30,31,32).
What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide has a molecular weight of 576.73 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 6539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).