3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C99H103FN26O7 — CID 161384915

About 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 161384915) has the molecular formula C99H103FN26O7 and a molecular weight of 1788.09 g/mol. Its IUPAC name is 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 161384915
• Molecular Formula: C99H103FN26O7
• Molecular Weight: 1788.09 g/mol
• Exact Mass: 1786.85
• IUPAC Name: 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• SMILES: COc1cc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)ccn1.COc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(C)cc5)cc34)CC2)cn1.COc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)n1.Cc1ccc(-c2cc3c(N4CCN(C(=O)CCc5cncc(F)c5)CC4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C26H28N6O2.C25H25FN6O.2C24H25N7O2/c1-18-3-7-20(8-4-18)22-15-21-25(30-22)28-17-29-26(21)32-13-11-31(12-14-32)24(33)10-6-19-5-9-23(34-2)27-16-19;1-17-2-5-19(6-3-17)22-13-21-24(30-22)28-16-29-25(21)32-10-8-31(9-11-32)23(33)7-4-18-12-20(26)15-27-14-18;1-33-21-6-2-5-18(28-21)7-8-22(32)30-10-12-31(13-11-30)24-19-14-20(17-4-3-9-25-15-17)29-23(19)26-16-27-24;1-33-21-13-17(6-8-26-21)4-5-22(32)30-9-11-31(12-10-30)24-19-14-20(18-3-2-7-25-15-18)29-23(19)27-16-28-24/h3-5,7-9,15-17H,6,10-14H2,1-2H3,(H,28,29,30);2-3,5-6,12-16H,4,7-11H2,1H3,(H,28,29,30);2-6,9,14-16H,7-8,10-13H2,1H3,(H,26,27,29);2-3,6-8,13-16H,4-5,9-12H2,1H3,(H,27,28,29)
• InChIKey: VSFBUPRRENUKPV-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 365.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.09
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 161384915) is 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is COc1cc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)ccn1.COc1ccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(C)cc5)cc34)CC2)cn1.COc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)n1.Cc1ccc(-c2cc3c(N4CCN(C(=O)CCc5cncc(F)c5)CC4)ncnc3[nH]2)cc1.

What is the InChIKey of 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The InChIKey is VSFBUPRRENUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C25H25FN6O.2C24H25N7O2/c1-18-3-7-20(8-4-18)22-15-21-25(30-22)28-17-29-26(21)32-13-11-31(12-14-32)24(33)10-6-19-5-9-23(34-2)27-16-19;1-17-2-5-19(6-3-17)22-13-21-24(30-22)28-16-29-25(21)32-10-8-31(9-11-32)23(33)7-4-18-12-20(26)15-27-14-18;1-33-21-6-2-5-18(28-21)7-8-22(32)30-10-12-31(13-11-30)24-19-14-20(17-4-3-9-25-15-17)29-23(19)26-16-27-24;1-33-21-13-17(6-8-26-21)4-5-22(32)30-9-11-31(12-10-30)24-19-14-20(18-3-2-7-25-15-18)29-23(19)27-16-28-24/h3-5,7-9,15-17H,6,10-14H2,1-2H3,(H,28,29,30);2-3,5-6,12-16H,4,7-11H2,1H3,(H,28,29,30);2-6,9,14-16H,7-8,10-13H2,1H3,(H,26,27,29);2-3,6-8,13-16H,4-5,9-12H2,1H3,(H,27,28,29).

What are the key properties of 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 1788.09 g/mol, XLogP of 12.78, 23 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 161384915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).