N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C111H109ClF4N24O6 — CID 157097767

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 157097767) has the molecular formula C111H109ClF4N24O6 and a molecular weight of 1986.70 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 157097767
• Molecular Formula: C111H109ClF4N24O6
• Molecular Weight: 1986.70 g/mol
• Exact Mass: 1984.86
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• SMILES: C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)C(C)(C)C3)C2)cc1.COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)[C@H](C)C4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C31H31F2N5O2.C27H25ClN6O.C27H25FN6O.C26H28FN7O2/c1-5-21-9-11-22(12-10-21)24-16-26-27(17-24)34-19-35-28(26)37-13-14-38(31(3,4)18-37)30(39)36-20(2)23-7-6-8-25(15-23)40-29(32)33;1-3-19-7-9-20(10-8-19)24-16-23-25(32-24)29-17-30-26(23)33-11-13-34(14-12-33)27(35)31-18(2)21-5-4-6-22(28)15-21;1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20;1-16-14-33(10-11-34(16)26(35)31-17(2)18-4-6-20(27)7-5-18)25-21-13-22(32-24(21)29-15-30-25)19-8-9-28-23(12-19)36-3/h1,6-12,15-16,19-20,29H,13-14,17-18H2,2-4H3,(H,36,39);1,4-10,15-18H,11-14H2,2H3,(H,31,35)(H,29,30,32);1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32);4-9,12-13,15-17H,10-11,14H2,1-3H3,(H,31,35)(H,29,30,32)/t20-;2*18-;16-,17+/m0001/s1
• InChIKey: AFKFXSIXHSYZLA-QGWBGXCBSA-N
• XLogP: 18.87
• TPSA: 324.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1986.70
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 157097767) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)C(C)(C)C3)C2)cc1.COc1cc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)[C@H](C)C4)ncnc3[nH]2)ccn1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The InChIKey is AFKFXSIXHSYZLA-QGWBGXCBSA-N. The full InChI is InChI=1S/C31H31F2N5O2.C27H25ClN6O.C27H25FN6O.C26H28FN7O2/c1-5-21-9-11-22(12-10-21)24-16-26-27(17-24)34-19-35-28(26)37-13-14-38(31(3,4)18-37)30(39)36-20(2)23-7-6-8-25(15-23)40-29(32)33;1-3-19-7-9-20(10-8-19)24-16-23-25(32-24)29-17-30-26(23)33-11-13-34(14-12-33)27(35)31-18(2)21-5-4-6-22(28)15-21;1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20;1-16-14-33(10-11-34(16)26(35)31-17(2)18-4-6-20(27)7-5-18)25-21-13-22(32-24(21)29-15-30-25)19-8-9-28-23(12-19)36-3/h1,6-12,15-16,19-20,29H,13-14,17-18H2,2-4H3,(H,36,39);1,4-10,15-18H,11-14H2,2H3,(H,31,35)(H,29,30,32);1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32);4-9,12-13,15-17H,10-11,14H2,1-3H3,(H,31,35)(H,29,30,32)/t20-;2*18-;16-,17+/m0001/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 1986.70 g/mol, XLogP of 18.87, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 157097767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).