N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide

C29H32N6O5S — CID 46919703

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide
SMILESCNc1nccc(Nc2ccc(C(=O)C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
InChIInChI=1S/C29H32N6O5S/c1-29(2,3)17-15-22(26(40-5)23(16-17)35-41(6,38)39)33-27(37)25(36)20-11-12-21(19-10-8-7-9-18(19)20)32-24-13-14-31-28(30-4)34-24/h7-16,35H,1-6H3,(H,33,37)(H2,30,31,32,34)
InChIKeyKEHWOBPPUFTWHJ-UHFFFAOYSA-N
MW576.68 g/mol
LogP4.91
Rot. Bonds9

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 46919703) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide
PubChem CID46919703
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide
SMILESCNc1nccc(Nc2ccc(C(=O)C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
InChIInChI=1S/C29H32N6O5S/c1-29(2,3)17-15-22(26(40-5)23(16-17)35-41(6,38)39)33-27(37)25(36)20-11-12-21(19-10-8-7-9-18(19)20)32-24-13-14-31-28(30-4)34-24/h7-16,35H,1-6H3,(H,33,37)(H2,30,31,32,34)
InChIKeyKEHWOBPPUFTWHJ-UHFFFAOYSA-N
XLogP4.91
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide (CID 46919703) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide is CNc1nccc(Nc2ccc(C(=O)C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is KEHWOBPPUFTWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-29(2,3)17-15-22(26(40-5)23(16-17)35-41(6,38)39)33-27(37)25(36)20-11-12-21(19-10-8-7-9-18(19)20)32-24-13-14-31-28(30-4)34-24/h7-16,35H,1-6H3,(H,33,37)(H2,30,31,32,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 576.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 46919703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).