7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

C42H42BBrN12O4 — CID 157370546

IUPAC7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
SMILESCCB(O)O.CCc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)NC)[nH]c12.CNC(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Br)c2[nH]1
InChIInChI=1S/C21H20N6O.C19H15BrN6O.C2H7BO2/c1-3-13-10-15(11-14-12-18(20(28)22-2)26-19(13)14)25-21-24-9-7-17(27-21)16-6-4-5-8-23-16;1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14;1-2-3(4)5/h4-12,26H,3H2,1-2H3,(H,22,28)(H,24,25,27);2-10,25H,1H3,(H,21,27)(H,23,24,26);4-5H,2H2,1H3
InChIKeyBJSCCWZRTYJGKL-UHFFFAOYSA-N
MW869.59 g/mol
LogP7.05
Rot. Bonds10

About 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide (PubChem CID 157370546) has the molecular formula C42H42BBrN12O4 and a molecular weight of 869.59 g/mol. Its IUPAC name is 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
PubChem CID157370546
Molecular FormulaC42H42BBrN12O4
Molecular Weight869.59 g/mol
Exact Mass868.27
IUPAC Name7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
SMILESCCB(O)O.CCc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)NC)[nH]c12.CNC(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Br)c2[nH]1
InChIInChI=1S/C21H20N6O.C19H15BrN6O.C2H7BO2/c1-3-13-10-15(11-14-12-18(20(28)22-2)26-19(13)14)25-21-24-9-7-17(27-21)16-6-4-5-8-23-16;1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14;1-2-3(4)5/h4-12,26H,3H2,1-2H3,(H,22,28)(H,24,25,27);2-10,25H,1H3,(H,21,27)(H,23,24,26);4-5H,2H2,1H3
InChIKeyBJSCCWZRTYJGKL-UHFFFAOYSA-N
XLogP7.05
TPSA231.64 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.59
LogP ≤ 57.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide with MolForge

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Related Compounds

1-[7-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]propan-1-one
CID 153235210
N,N,7-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 71233732
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone
CID 71233785
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol
CID 123249748
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752
[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
5-[[4-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]amino]-N,N,7-trimethyl-1H-indole-2-carboxamide
CID 71233770
2-chloro-N-[3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 11674510
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone
CID 123975489

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The IUPAC name of 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide (CID 157370546) is 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The canonical SMILES for 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide is CCB(O)O.CCc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)NC)[nH]c12.CNC(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Br)c2[nH]1.
What is the InChIKey of 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The InChIKey is BJSCCWZRTYJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.C19H15BrN6O.C2H7BO2/c1-3-13-10-15(11-14-12-18(20(28)22-2)26-19(13)14)25-21-24-9-7-17(27-21)16-6-4-5-8-23-16;1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14;1-2-3(4)5/h4-12,26H,3H2,1-2H3,(H,22,28)(H,24,25,27);2-10,25H,1H3,(H,21,27)(H,23,24,26);4-5H,2H2,1H3.
What are the key properties of 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide has a molecular weight of 869.59 g/mol, XLogP of 7.05, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 157370546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).