2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C99H100F2N24O7 — CID 158584682

About 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 158584682) has the molecular formula C99H100F2N24O7 and a molecular weight of 1776.05 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 158584682
• Molecular Formula: C99H100F2N24O7
• Molecular Weight: 1776.05 g/mol
• Exact Mass: 1774.82
• IUPAC Name: 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: CC(F)(F)Oc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.CCOc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.COc1ccc(NC(=O)N2CCN(c3ncnc4[nH]cc(-c5ccccc5)c34)CC2)cc1.Cc1ccc(CNC(=O)N2CCN(c3ncnc4[nH]cc(-c5ccccc5)c34)CC2)cc1
• InChI: InChI=1S/C25H24F2N6O2.C25H26N6O2.C25H26N6O.C24H24N6O2/c1-25(26,27)35-19-6-4-17(5-7-19)13-22(34)32-9-11-33(12-10-32)24-20-14-21(18-3-2-8-28-15-18)31-23(20)29-16-30-24;1-2-33-20-7-5-18(6-8-20)14-23(32)30-10-12-31(13-11-30)25-21-15-22(19-4-3-9-26-16-19)29-24(21)27-17-28-25;1-18-7-9-19(10-8-18)15-27-25(32)31-13-11-30(12-14-31)24-22-21(20-5-3-2-4-6-20)16-26-23(22)28-17-29-24;1-32-19-9-7-18(8-10-19)28-24(31)30-13-11-29(12-14-30)23-21-20(17-5-3-2-4-6-17)15-25-22(21)26-16-27-23/h2-8,14-16H,9-13H2,1H3,(H,29,30,31);3-9,15-17H,2,10-14H2,1H3,(H,27,28,29);2-10,16-17H,11-15H2,1H3,(H,27,32)(H,26,28,29);2-10,15-16H,11-14H2,1H3,(H,28,31)(H,25,26,27)
• InChIKey: HTRIZYHFYGKWCA-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 338.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.05
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 158584682) is 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is CC(F)(F)Oc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.CCOc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.COc1ccc(NC(=O)N2CCN(c3ncnc4[nH]cc(-c5ccccc5)c34)CC2)cc1.Cc1ccc(CNC(=O)N2CCN(c3ncnc4[nH]cc(-c5ccccc5)c34)CC2)cc1.

What is the InChIKey of 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?

The InChIKey is HTRIZYHFYGKWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2.C25H26N6O2.C25H26N6O.C24H24N6O2/c1-25(26,27)35-19-6-4-17(5-7-19)13-22(34)32-9-11-33(12-10-32)24-20-14-21(18-3-2-8-28-15-18)31-23(20)29-16-30-24;1-2-33-20-7-5-18(6-8-20)14-23(32)30-10-12-31(13-11-30)25-21-15-22(19-4-3-9-26-16-19)29-24(21)27-17-28-25;1-18-7-9-19(10-8-18)15-27-25(32)31-13-11-30(12-14-31)24-22-21(20-5-3-2-4-6-20)16-26-23(22)28-17-29-24;1-32-19-9-7-18(8-10-19)28-24(31)30-13-11-29(12-14-30)23-21-20(17-5-3-2-4-6-17)15-25-22(21)26-16-27-23/h2-8,14-16H,9-13H2,1H3,(H,29,30,31);3-9,15-17H,2,10-14H2,1H3,(H,27,28,29);2-10,16-17H,11-15H2,1H3,(H,27,32)(H,26,28,29);2-10,15-16H,11-14H2,1H3,(H,28,31)(H,25,26,27).

What are the key properties of 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?

2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 1776.05 g/mol, XLogP of 15.17, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;N-(4-methoxyphenyl)-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;N-[(4-methylphenyl)methyl]-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 158584682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).