5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate

C102H96Br3Cl5N24O8 — CID 161158057

IUPAC5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1CC.CCOC(=O)c1cc(-c2nc(N)ncc2Br)[nH]c1-c1cc(Cl)ccc1CC.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(=O)O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(N)=O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C30H30ClN7O.C19H18BrClN4O2.C19H19ClN4O2.C17H15BrClN5O.C17H14BrClN4O2/c1-3-20-8-9-22(31)16-24(20)28-25(29(32)39)17-26(35-28)27-21(18-34-30(33)36-27)7-4-19-5-10-23(11-6-19)38-14-12-37(2)13-15-38;1-3-10-5-6-11(21)7-12(10)16-13(18(26)27-4-2)8-15(24-16)17-14(20)9-23-19(22)25-17;1-3-11-5-6-12(20)9-13(11)17-14(18(25)26-4-2)10-16(23-17)15-7-8-22-19(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(20)25)6-13(23-14)15-12(18)7-22-17(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(24)25)6-13(22-14)15-12(18)7-21-17(20)23-15/h5-6,8-11,16-18,35H,3,12-15H2,1-2H3,(H2,32,39)(H2,33,34,36);5-9,24H,3-4H2,1-2H3,(H2,22,23,25);5-10,23H,3-4H2,1-2H3,(H2,21,22,24);3-7,23H,2H2,1H3,(H2,20,25)(H2,21,22,24);3-7,22H,2H2,1H3,(H,24,25)(H2,20,21,23)
InChIKeyUPOBZKVRANBGIS-UHFFFAOYSA-N
MW2203.03 g/mol
LogP21.37
Rot. Bonds23

About 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate

5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 161158057) has the molecular formula C102H96Br3Cl5N24O8 and a molecular weight of 2203.03 g/mol. Its IUPAC name is 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID161158057
Molecular FormulaC102H96Br3Cl5N24O8
Molecular Weight2203.03 g/mol
Exact Mass2196.38
IUPAC Name5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1CC.CCOC(=O)c1cc(-c2nc(N)ncc2Br)[nH]c1-c1cc(Cl)ccc1CC.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(=O)O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(N)=O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C30H30ClN7O.C19H18BrClN4O2.C19H19ClN4O2.C17H15BrClN5O.C17H14BrClN4O2/c1-3-20-8-9-22(31)16-24(20)28-25(29(32)39)17-26(35-28)27-21(18-34-30(33)36-27)7-4-19-5-10-23(11-6-19)38-14-12-37(2)13-15-38;1-3-10-5-6-11(21)7-12(10)16-13(18(26)27-4-2)8-15(24-16)17-14(20)9-23-19(22)25-17;1-3-11-5-6-12(20)9-13(11)17-14(18(25)26-4-2)10-16(23-17)15-7-8-22-19(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(20)25)6-13(23-14)15-12(18)7-22-17(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(24)25)6-13(22-14)15-12(18)7-21-17(20)23-15/h5-6,8-11,16-18,35H,3,12-15H2,1-2H3,(H2,32,39)(H2,33,34,36);5-9,24H,3-4H2,1-2H3,(H2,22,23,25);5-10,23H,3-4H2,1-2H3,(H2,21,22,24);3-7,23H,2H2,1H3,(H2,20,25)(H2,21,22,24);3-7,22H,2H2,1H3,(H,24,25)(H2,20,21,23)
InChIKeyUPOBZKVRANBGIS-UHFFFAOYSA-N
XLogP21.37
TPSA520.51 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.03
LogP ≤ 521.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate (CID 161158057) is 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1CC.CCOC(=O)c1cc(-c2nc(N)ncc2Br)[nH]c1-c1cc(Cl)ccc1CC.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(=O)O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2Br)cc1C(N)=O.CCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#Cc2ccc(N3CCN(C)CC3)cc2)cc1C(N)=O.
What is the InChIKey of 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is UPOBZKVRANBGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O.C19H18BrClN4O2.C19H19ClN4O2.C17H15BrClN5O.C17H14BrClN4O2/c1-3-20-8-9-22(31)16-24(20)28-25(29(32)39)17-26(35-28)27-21(18-34-30(33)36-27)7-4-19-5-10-23(11-6-19)38-14-12-37(2)13-15-38;1-3-10-5-6-11(21)7-12(10)16-13(18(26)27-4-2)8-15(24-16)17-14(20)9-23-19(22)25-17;1-3-11-5-6-12(20)9-13(11)17-14(18(25)26-4-2)10-16(23-17)15-7-8-22-19(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(20)25)6-13(23-14)15-12(18)7-22-17(21)24-15;1-2-8-3-4-9(19)5-10(8)14-11(16(24)25)6-13(22-14)15-12(18)7-21-17(20)23-15/h5-6,8-11,16-18,35H,3,12-15H2,1-2H3,(H2,32,39)(H2,33,34,36);5-9,24H,3-4H2,1-2H3,(H2,22,23,25);5-10,23H,3-4H2,1-2H3,(H2,21,22,24);3-7,23H,2H2,1H3,(H2,20,25)(H2,21,22,24);3-7,22H,2H2,1H3,(H,24,25)(H2,20,21,23).
What are the key properties of 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate?
5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 2203.03 g/mol, XLogP of 21.37, 23 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylic acid;5-[2-amino-5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide;ethyl 5-(2-amino-5-bromopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate;ethyl 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 161158057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).