5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C96H78N18O5S2 — CID 159263752

About 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159263752) has the molecular formula C96H78N18O5S2 and a molecular weight of 1627.93 g/mol. Its IUPAC name is 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 159263752
• Molecular Formula: C96H78N18O5S2
• Molecular Weight: 1627.93 g/mol
• Exact Mass: 1626.58
• IUPAC Name: 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccc(C#N)s2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]cc(-c3ccc4c(c3)CC=N4)c12.COc1ccc(-c2csc(C)c2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12
• InChI: InChI=1S/C25H19N5O2.C25H22N4O.C23H17N5OS.C23H20N4OS/c1-31-22-5-3-15(18-7-9-32-13-18)11-21(22)30-25-23-19(12-27-24(23)28-14-29-25)16-2-4-20-17(10-16)6-8-26-20;1-2-30-22-13-12-19(17-8-4-3-5-9-17)14-21(22)29-25-23-20(18-10-6-7-11-18)15-26-24(23)27-16-28-25;1-29-19-8-6-15(20-9-7-16(11-24)30-20)10-18(19)28-23-21-17(14-4-2-3-5-14)12-25-22(21)26-13-27-23;1-14-9-17(12-29-14)16-7-8-20(28-2)19(10-16)27-23-21-18(15-5-3-4-6-15)11-24-22(21)25-13-26-23/h2-5,7-14H,6H2,1H3,(H2,27,28,29,30);3-6,8-16H,2,7H2,1H3,(H2,26,27,28,29);2,4-10,12-13H,3H2,1H3,(H2,25,26,27,28);3,5-13H,4H2,1-2H3,(H2,24,25,26,27)
• InChIKey: KWVKRMODCFYMNM-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 300.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1627.93
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 159263752) is 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccc(C#N)s2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]cc(-c3ccc4c(c3)CC=N4)c12.COc1ccc(-c2csc(C)c2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.

What is the InChIKey of 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KWVKRMODCFYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2.C25H22N4O.C23H17N5OS.C23H20N4OS/c1-31-22-5-3-15(18-7-9-32-13-18)11-21(22)30-25-23-19(12-27-24(23)28-14-29-25)16-2-4-20-17(10-16)6-8-26-20;1-2-30-22-13-12-19(17-8-4-3-5-9-17)14-21(22)29-25-23-20(18-10-6-7-11-18)15-26-24(23)27-16-28-25;1-29-19-8-6-15(20-9-7-16(11-24)30-20)10-18(19)28-23-21-17(14-4-2-3-5-14)12-25-22(21)26-13-27-23;1-14-9-17(12-29-14)16-7-8-20(28-2)19(10-16)27-23-21-18(15-5-3-4-6-15)11-24-22(21)25-13-26-23/h2-5,7-14H,6H2,1H3,(H2,27,28,29,30);3-6,8-16H,2,7H2,1H3,(H2,26,27,28,29);2,4-10,12-13H,3H2,1H3,(H2,25,26,27,28);3,5-13H,4H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1627.93 g/mol, XLogP of 23.75, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(3H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159263752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).