N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

C28H34N6O5S — CID 10460590

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(N(C)C)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N6O5S/c1-28(2,3)18-15-19(25(38-7)20(16-18)32-40(8,36)37)30-26(35)21-14-17-10-9-11-22(24(17)34(21)6)39-23-12-13-29-27(31-23)33(4)5/h9-16,32H,1-8H3,(H,30,35)
InChIKeyHUQGIQMZPRXDNN-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.76
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (PubChem CID 10460590) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
PubChem CID10460590
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(N(C)C)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N6O5S/c1-28(2,3)18-15-19(25(38-7)20(16-18)32-40(8,36)37)30-26(35)21-14-17-10-9-11-22(24(17)34(21)6)39-23-12-13-29-27(31-23)33(4)5/h9-16,32H,1-8H3,(H,30,35)
InChIKeyHUQGIQMZPRXDNN-UHFFFAOYSA-N
XLogP4.76
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540363
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 23540350
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10394904
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 11949922
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219
7-(2-aminopyrimidin-4-yl)oxy-N-[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 23540354
N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 11952407
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249
7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 58608248
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(3-hydroxypiperidine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608287

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (CID 10460590) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(N(C)C)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The InChIKey is HUQGIQMZPRXDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-28(2,3)18-15-19(25(38-7)20(16-18)32-40(8,36)37)30-26(35)21-14-17-10-9-11-22(24(17)34(21)6)39-23-12-13-29-27(31-23)33(4)5/h9-16,32H,1-8H3,(H,30,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 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]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 10460590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).