N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

C30H36N6O3S — CID 11599359

IUPACN-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCN1CCN(c2nccc(Oc3cccc4cc(C(=O)Nc5cc(C(C)(C)C)ccc5S(C)=O)n(C)c34)n2)CC1
InChIInChI=1S/C30H36N6O3S/c1-30(2,3)21-10-11-25(40(6)38)22(19-21)32-28(37)23-18-20-8-7-9-24(27(20)35(23)5)39-26-12-13-31-29(33-26)36-16-14-34(4)15-17-36/h7-13,18-19H,14-17H2,1-6H3,(H,32,37)
InChIKeyIQNOEXBGPUDGFG-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.80
Rot. Bonds6

About N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 11599359) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID11599359
Molecular FormulaC30H36N6O3S
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC NameN-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCN1CCN(c2nccc(Oc3cccc4cc(C(=O)Nc5cc(C(C)(C)C)ccc5S(C)=O)n(C)c34)n2)CC1
InChIInChI=1S/C30H36N6O3S/c1-30(2,3)21-10-11-25(40(6)38)22(19-21)32-28(37)23-18-20-8-7-9-24(27(20)35(23)5)39-26-12-13-31-29(33-26)36-16-14-34(4)15-17-36/h7-13,18-19H,14-17H2,1-6H3,(H,32,37)
InChIKeyIQNOEXBGPUDGFG-UHFFFAOYSA-N
XLogP4.80
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 11599359) is N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is CN1CCN(c2nccc(Oc3cccc4cc(C(=O)Nc5cc(C(C)(C)C)ccc5S(C)=O)n(C)c34)n2)CC1.
What is the InChIKey of N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is IQNOEXBGPUDGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-30(2,3)21-10-11-25(40(6)38)22(19-21)32-28(37)23-18-20-8-7-9-24(27(20)35(23)5)39-26-12-13-31-29(33-26)36-16-14-34(4)15-17-36/h7-13,18-19H,14-17H2,1-6H3,(H,32,37).
What are the key properties of N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 11599359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).