azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine

C58H58Br2ClN13O6S — CID 157096196

About azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine

azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine (PubChem CID 157096196) has the molecular formula C58H58Br2ClN13O6S and a molecular weight of 1260.51 g/mol. Its IUPAC name is azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine.

Molecular Properties

• Compound Name: azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
• PubChem CID: 157096196
• Molecular Formula: C58H58Br2ClN13O6S
• Molecular Weight: 1260.51 g/mol
• Exact Mass: 1257.24
• IUPAC Name: azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine
• SMILES: CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.N#CC1CNC1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
• InChI: InChI=1S/C16H16ClN5O2.C15H14N4.C10H8BrNO.C9H5BrO2S.C4H6N2.C4H9NO/c1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;1-11-17-9-7-15(18-11)19-14-4-2-12(3-5-14)13-6-8-16-10-13;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-1-4-2-6-3-4;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);2-7,9-10H,8H2,1H3,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);4,6H,2-3H2;4H,1-3,5H2
• InChIKey: AFFSGEJYHTYMBT-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 273.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1260.51
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine?

The IUPAC name of azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine (CID 157096196) is azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine.

What is the SMILES notation for azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine?

The canonical SMILES for azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine is CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.N#CC1CNC1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.

What is the InChIKey of azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine?

The InChIKey is AFFSGEJYHTYMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C15H14N4.C10H8BrNO.C9H5BrO2S.C4H6N2.C4H9NO/c1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;1-11-17-9-7-15(18-11)19-14-4-2-12(3-5-14)13-6-8-16-10-13;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;5-1-4-2-6-3-4;5-4-1-2-6-3-4/h4-9H,1-3H3,(H,18,20,21);2-7,9-10H,8H2,1H3,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);4,6H,2-3H2;4H,1-3,5H2.

What are the key properties of azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine?

azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine has a molecular weight of 1260.51 g/mol, XLogP of 12.96, 7 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine-3-carbonitrile;6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-methyl-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;oxolan-3-amine is sourced from PubChem (CID 157096196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).