3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C140H115BrN24O11 — CID 157486495

About 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 157486495) has the molecular formula C140H115BrN24O11 and a molecular weight of 2389.52 g/mol. Its IUPAC name is 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 157486495
• Molecular Formula: C140H115BrN24O11
• Molecular Weight: 2389.52 g/mol
• Exact Mass: 2386.84
• IUPAC Name: 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CC(C)C(=O)Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1.CC(C)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)c1.CCC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc(C)c4)c23)c1.CCCC(=O)Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1.O=C(O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(Br)c3)c12
• InChI: InChI=1S/C26H22N4O.2C24H22N4O2.C23H15BrN4O.C23H20N4O2.C20H14N4O3/c1-16(2)18-9-5-10-19(13-18)30-26-23-22(14-27-25(23)28-15-29-26)24(31)21-12-6-8-17-7-3-4-11-20(17)21;1-15(2)20(29)12-16-8-10-18(11-9-16)28-24-21-19(13-25-23(21)26-14-27-24)22(30)17-6-4-3-5-7-17;1-2-6-19(29)13-16-9-11-18(12-10-16)28-24-21-20(14-25-23(21)26-15-27-24)22(30)17-7-4-3-5-8-17;24-15-7-4-8-16(11-15)28-23-20-19(12-25-22(20)26-13-27-23)21(29)18-10-3-6-14-5-1-2-9-17(14)18;1-3-19(28)15-7-5-9-17(11-15)27-23-20-18(12-24-22(20)25-13-26-23)21(29)16-8-4-6-14(2)10-16;25-17(12-5-2-1-3-6-12)15-10-21-18-16(15)19(23-11-22-18)24-14-8-4-7-13(9-14)20(26)27/h3-16H,1-2H3,(H2,27,28,29,30);3-11,13-15H,12H2,1-2H3,(H2,25,26,27,28);3-5,7-12,14-15H,2,6,13H2,1H3,(H2,25,26,27,28);1-13H,(H2,25,26,27,28);4-13H,3H2,1-2H3,(H2,24,25,26,27);1-11H,(H,26,27)(H2,21,22,23,24)
• InChIKey: BWTUKLOIBFGRET-UHFFFAOYSA-N
• XLogP: 30.07
• TPSA: 512.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.52
LogP ≤ 5	30.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 157486495) is 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(C)C(=O)Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1.CC(C)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)c1.CCC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc(C)c4)c23)c1.CCCC(=O)Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1.O=C(O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(Br)c3)c12.

What is the InChIKey of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is BWTUKLOIBFGRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O.2C24H22N4O2.C23H15BrN4O.C23H20N4O2.C20H14N4O3/c1-16(2)18-9-5-10-19(13-18)30-26-23-22(14-27-25(23)28-15-29-26)24(31)21-12-6-8-17-7-3-4-11-20(17)21;1-15(2)20(29)12-16-8-10-18(11-9-16)28-24-21-19(13-25-23(21)26-14-27-24)22(30)17-6-4-3-5-7-17;1-2-6-19(29)13-16-9-11-18(12-10-16)28-24-21-20(14-25-23(21)26-15-27-24)22(30)17-7-4-3-5-8-17;24-15-7-4-8-16(11-15)28-23-20-19(12-25-22(20)26-13-27-23)21(29)18-10-3-6-14-5-1-2-9-17(14)18;1-3-19(28)15-7-5-9-17(11-15)27-23-20-18(12-24-22(20)25-13-26-23)21(29)16-8-4-6-14(2)10-16;25-17(12-5-2-1-3-6-12)15-10-21-18-16(15)19(23-11-22-18)24-14-8-4-7-13(9-14)20(26)27/h3-16H,1-2H3,(H2,27,28,29,30);3-11,13-15H,12H2,1-2H3,(H2,25,26,27,28);3-5,7-12,14-15H,2,6,13H2,1H3,(H2,25,26,27,28);1-13H,(H2,25,26,27,28);4-13H,3H2,1-2H3,(H2,24,25,26,27);1-11H,(H,26,27)(H2,21,22,23,24).

What are the key properties of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 2389.52 g/mol, XLogP of 30.07, 35 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 157486495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).