[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C108H82F6N20O8 — CID 158613346

About [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 158613346) has the molecular formula C108H82F6N20O8 and a molecular weight of 1901.96 g/mol. Its IUPAC name is [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 158613346
• Molecular Formula: C108H82F6N20O8
• Molecular Weight: 1901.96 g/mol
• Exact Mass: 1900.65
• IUPAC Name: [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: COc1cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc(C(F)(F)F)c1.COc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c(OC)c1.Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc(C(F)(F)F)cc3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc(Cc4ccccc4)cc3)c12
• InChI: InChI=1S/C26H20N4O.C21H15F3N4O2.C21H18N4O3.C20H13F3N4O.C20H16N4O/c31-24(20-9-5-2-6-10-20)22-16-27-25-23(22)26(29-17-28-25)30-21-13-11-19(12-14-21)15-18-7-3-1-4-8-18;1-30-15-8-13(21(22,23)24)7-14(9-15)28-20-17-16(10-25-19(17)26-11-27-20)18(29)12-5-3-2-4-6-12;1-27-14-8-9-16(17(10-14)28-2)25-21-18-15(11-22-20(18)23-12-24-21)19(26)13-6-4-3-5-7-13;21-20(22,23)13-6-8-14(9-7-13)27-19-16-15(10-24-18(16)25-11-26-19)17(28)12-4-2-1-3-5-12;1-13-6-5-9-15(10-13)24-20-17-16(11-21-19(17)22-12-23-20)18(25)14-7-3-2-4-8-14/h1-14,16-17H,15H2,(H2,27,28,29,30);2-11H,1H3,(H2,25,26,27,28);3-12H,1-2H3,(H2,22,23,24,25);1-11H,(H2,24,25,26,27);2-12H,1H3,(H2,21,22,23,24)
• InChIKey: HXCIEEKZEIGNIN-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 381.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1901.96
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 158613346) is [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COc1cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc(C(F)(F)F)c1.COc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c(OC)c1.Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc(C(F)(F)F)cc3)c12.O=C(c1ccccc1)c1c[nH]c2ncnc(Nc3ccc(Cc4ccccc4)cc3)c12.

What is the InChIKey of [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is HXCIEEKZEIGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O.C21H15F3N4O2.C21H18N4O3.C20H13F3N4O.C20H16N4O/c31-24(20-9-5-2-6-10-20)22-16-27-25-23(22)26(29-17-28-25)30-21-13-11-19(12-14-21)15-18-7-3-1-4-8-18;1-30-15-8-13(21(22,23)24)7-14(9-15)28-20-17-16(10-25-19(17)26-11-27-20)18(29)12-5-3-2-4-6-12;1-27-14-8-9-16(17(10-14)28-2)25-21-18-15(11-22-20(18)23-12-24-21)19(26)13-6-4-3-5-7-13;21-20(22,23)13-6-8-14(9-7-13)27-19-16-15(10-24-18(16)25-11-26-19)17(28)12-4-2-1-3-5-12;1-13-6-5-9-15(10-13)24-20-17-16(11-21-19(17)22-12-23-20)18(25)14-7-3-2-4-8-14/h1-14,16-17H,15H2,(H2,27,28,29,30);2-11H,1H3,(H2,25,26,27,28);3-12H,1-2H3,(H2,22,23,24,25);1-11H,(H2,24,25,26,27);2-12H,1H3,(H2,21,22,23,24).

What are the key properties of [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 1901.96 g/mol, XLogP of 23.63, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-[3-methoxy-5-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone;phenyl-[4-[4-(trifluoromethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 158613346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).