[4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone

C131H95FN20O6 — CID 157448533

About [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone

[4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone (PubChem CID 157448533) has the molecular formula C131H95FN20O6 and a molecular weight of 2064.33 g/mol. Its IUPAC name is [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone
• PubChem CID: 157448533
• Molecular Formula: C131H95FN20O6
• Molecular Weight: 2064.33 g/mol
• Exact Mass: 2062.77
• IUPAC Name: [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone
• SMILES: COc1ccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)cc1.Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)c1.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3ccc(Cc4ccccc4)cc3)c12.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(F)c3)c12.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3ccccc3Cc3ccccc3)c12
• InChI: InChI=1S/2C30H22N4O.C24H18N4O2.C24H18N4O.C23H15FN4O/c35-28(24-15-8-13-21-11-4-6-14-23(21)24)25-18-31-29-27(25)30(33-19-32-29)34-26-16-7-5-12-22(26)17-20-9-2-1-3-10-20;35-28(25-12-6-10-22-9-4-5-11-24(22)25)26-18-31-29-27(26)30(33-19-32-29)34-23-15-13-21(14-16-23)17-20-7-2-1-3-8-20;1-30-17-11-9-16(10-12-17)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-8-4-6-15-5-2-3-7-18(15)19;1-15-6-4-9-17(12-15)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-11-5-8-16-7-2-3-10-18(16)19;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/h2*1-16,18-19H,17H2,(H2,31,32,33,34);2-14H,1H3,(H2,25,26,27,28);2-14H,1H3,(H2,25,26,27,28);1-13H,(H2,25,26,27,28)
• InChIKey: BSNBSCHVTLSDDN-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 362.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.33
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone (CID 157448533) is [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone is COc1ccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)cc1.Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4cccc5ccccc45)c23)c1.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3ccc(Cc4ccccc4)cc3)c12.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3cccc(F)c3)c12.O=C(c1cccc2ccccc12)c1c[nH]c2ncnc(Nc3ccccc3Cc3ccccc3)c12.

What is the InChIKey of [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?

The InChIKey is BSNBSCHVTLSDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22N4O.C24H18N4O2.C24H18N4O.C23H15FN4O/c35-28(24-15-8-13-21-11-4-6-14-23(21)24)25-18-31-29-27(25)30(33-19-32-29)34-26-16-7-5-12-22(26)17-20-9-2-1-3-10-20;35-28(25-12-6-10-22-9-4-5-11-24(22)25)26-18-31-29-27(26)30(33-19-32-29)34-23-15-13-21(14-16-23)17-20-7-2-1-3-8-20;1-30-17-11-9-16(10-12-17)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-8-4-6-15-5-2-3-7-18(15)19;1-15-6-4-9-17(12-15)28-24-21-20(13-25-23(21)26-14-27-24)22(29)19-11-5-8-16-7-2-3-10-18(16)19;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/h2*1-16,18-19H,17H2,(H2,31,32,33,34);2-14H,1H3,(H2,25,26,27,28);2-14H,1H3,(H2,25,26,27,28);1-13H,(H2,25,26,27,28).

What are the key properties of [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone?

[4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 2064.33 g/mol, XLogP of 29.07, 25 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-benzylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(4-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;[4-(3-methylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 157448533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).