N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine

C101H109F4N25O — CID 161610562

About N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 161610562) has the molecular formula C101H109F4N25O and a molecular weight of 1765.10 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 161610562
• Molecular Formula: C101H109F4N25O
• Molecular Weight: 1765.10 g/mol
• Exact Mass: 1764.92
• IUPAC Name: N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC1CNCCN1C2=CNC3=NC=CC(=C23)NC4=NC(=NC=C4C5CC5)C6=CC=C(C=C6)F.CC1CNCCN1C2=CNC3=NC=CC(=C23)NC4=NC(=NC(=C4C(C)C)C)C5=CC=C(C=C5)F.CC(C)C1=CN=C(C=C1NC2=C3C(=CNC3=NC=C2)N4CCNCC4)C5=CC=C(C=C5)F.CC(C)C1=CN=C(C=C1NC2=C3C(=CNC3=NC=C2)N4CCOCC4)C5=CC=C(C=C5)F
• InChI: InChI=1S/C26H30FN7.C25H26FN7.C25H27FN6.C25H26FN5O/c1-15(2)22-17(4)31-24(18-5-7-19(27)8-6-18)33-26(22)32-20-9-10-29-25-23(20)21(14-30-25)34-12-11-28-13-16(34)3;1-15-12-27-10-11-33(15)21-14-30-25-22(21)20(8-9-28-25)31-24-19(16-2-3-16)13-29-23(32-24)17-4-6-18(26)7-5-17;1-16(2)19-14-29-21(17-3-5-18(26)6-4-17)13-22(19)31-20-7-8-28-25-24(20)23(15-30-25)32-11-9-27-10-12-32;1-16(2)19-14-28-21(17-3-5-18(26)6-4-17)13-22(19)30-20-7-8-27-25-24(20)23(15-29-25)31-9-11-32-12-10-31/h5-10,14-16,28H,11-13H2,1-4H3,(H2,29,30,31,32,33);4-9,13-16,27H,2-3,10-12H2,1H3,(H2,28,29,30,31,32);3-8,13-16,27H,9-12H2,1-2H3,(H2,28,29,30,31);3-8,13-16H,9-12H2,1-2H3,(H2,27,28,29,30)
• InChIKey: WUPKRCGIICKQAV-UHFFFAOYSA-N
• XLogP: —
• TPSA: 298.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: 2500

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 161610562) is N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine is CC1CNCCN1C2=CNC3=NC=CC(=C23)NC4=NC(=NC=C4C5CC5)C6=CC=C(C=C6)F.CC1CNCCN1C2=CNC3=NC=CC(=C23)NC4=NC(=NC(=C4C(C)C)C)C5=CC=C(C=C5)F.CC(C)C1=CN=C(C=C1NC2=C3C(=CNC3=NC=C2)N4CCNCC4)C5=CC=C(C=C5)F.CC(C)C1=CN=C(C=C1NC2=C3C(=CNC3=NC=C2)N4CCOCC4)C5=CC=C(C=C5)F.

What is the InChIKey of N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is WUPKRCGIICKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7.C25H26FN7.C25H27FN6.C25H26FN5O/c1-15(2)22-17(4)31-24(18-5-7-19(27)8-6-18)33-26(22)32-20-9-10-29-25-23(20)21(14-30-25)34-12-11-28-13-16(34)3;1-15-12-27-10-11-33(15)21-14-30-25-22(21)20(8-9-28-25)31-24-19(16-2-3-16)13-29-23(32-24)17-4-6-18(26)7-5-17;1-16(2)19-14-29-21(17-3-5-18(26)6-4-17)13-22(19)31-20-7-8-28-25-24(20)23(15-30-25)32-11-9-27-10-12-32;1-16(2)19-14-28-21(17-3-5-18(26)6-4-17)13-22(19)30-20-7-8-27-25-24(20)23(15-29-25)31-9-11-32-12-10-31/h5-10,14-16,28H,11-13H2,1-4H3,(H2,29,30,31,32,33);4-9,13-16,27H,2-3,10-12H2,1H3,(H2,28,29,30,31,32);3-8,13-16,27H,9-12H2,1-2H3,(H2,28,29,30,31);3-8,13-16H,9-12H2,1-2H3,(H2,27,28,29,30).

What are the key properties of N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine?

N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1765.10 g/mol, XLogP of not available, 20 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-2-(4-fluorophenyl)pyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3-(2-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-3-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 161610562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).