5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide

C27H28BrN5O2 — CID 46917567

IUPAC5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)n(C)c1
InChIInChI=1S/C27H28BrN5O2/c1-5-17-8-7-9-18(6-2)25(17)32-26(34)19-14-23(33(3)16-19)21-12-13-29-27(30-21)31-22-11-10-20(28)15-24(22)35-4/h7-16H,5-6H2,1-4H3,(H,32,34)(H,29,30,31)
InChIKeyIDOMVOKOJOIUEP-UHFFFAOYSA-N
MW534.46 g/mol
LogP6.37
Rot. Bonds8

About 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide

5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 46917567) has the molecular formula C27H28BrN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
PubChem CID46917567
Molecular FormulaC27H28BrN5O2
Molecular Weight534.46 g/mol
Exact Mass533.14
IUPAC Name5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)n(C)c1
InChIInChI=1S/C27H28BrN5O2/c1-5-17-8-7-9-18(6-2)25(17)32-26(34)19-14-23(33(3)16-19)21-12-13-29-27(30-21)31-22-11-10-20(28)15-24(22)35-4/h7-16H,5-6H2,1-4H3,(H,32,34)(H,29,30,31)
InChIKeyIDOMVOKOJOIUEP-UHFFFAOYSA-N
XLogP6.37
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide (CID 46917567) is 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)n(C)c1.
What is the InChIKey of 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is IDOMVOKOJOIUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O2/c1-5-17-8-7-9-18(6-2)25(17)32-26(34)19-14-23(33(3)16-19)21-12-13-29-27(30-21)31-22-11-10-20(28)15-24(22)35-4/h7-16H,5-6H2,1-4H3,(H,32,34)(H,29,30,31).
What are the key properties of 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide?
5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 534.46 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).