6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol

C₁₀₁H₉₈Cl₈F₄N₂₀O₂ — CID 159999958

About 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol

6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol (PubChem CID 159999958) has the molecular formula C₁₀₁H₉₈Cl₈F₄N₂₀O₂ and a molecular weight of 1983.65 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol
• PubChem CID: 159999958
• Molecular Formula: C₁₀₁H₉₈Cl₈F₄N₂₀O₂
• Molecular Weight: 1983.65 g/mol
• Exact Mass: 1978.56
• IUPAC Name: 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol
• SMILES: COc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F.Fc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F.Fc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)c1.Oc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1
• InChI: InChI=1S/C26H26Cl2FN5O.C25H23Cl2F2N5.C25H24Cl2FN5.C25H25Cl2N5O/c1-35-23-8-7-16(10-21(23)29)13-31-26-32-14-18-11-22(24-19(27)5-2-6-20(24)28)34(25(18)33-26)15-17-4-3-9-30-12-17;26-18-4-1-5-19(27)23(18)22-10-17-13-32-25(31-12-15-6-7-20(28)21(29)9-15)33-24(17)34(22)14-16-3-2-8-30-11-16;26-20-7-2-8-21(27)23(20)22-11-18-14-31-25(30-13-16-4-1-6-19(28)10-16)32-24(18)33(22)15-17-5-3-9-29-12-17;26-20-4-1-5-21(27)23(20)22-11-18-14-30-25(29-13-16-6-8-19(33)9-7-16)31-24(18)32(22)15-17-3-2-10-28-12-17/h2,5-8,10-11,14,17,30H,3-4,9,12-13,15H2,1H3,(H,31,32,33);1,4-7,9-10,13,16,30H,2-3,8,11-12,14H2,(H,31,32,33);1-2,4,6-8,10-11,14,17,29H,3,5,9,12-13,15H2,(H,30,31,32);1,4-9,11,14,17,28,33H,2-3,10,12-13,15H2,(H,29,30,31)/t17-;16-;2*17-/m1111/s1
• InChIKey: OIAOSEACYZPHIP-SCKARUKGSA-N
• XLogP: 24.34
• TPSA: 248.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.65
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol?

The IUPAC name of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol (CID 159999958) is 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol?

The canonical SMILES for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol is COc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F.Fc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1F.Fc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)c1.Oc1ccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol?

The InChIKey is OIAOSEACYZPHIP-SCKARUKGSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O.C25H23Cl2F2N5.C25H24Cl2FN5.C25H25Cl2N5O/c1-35-23-8-7-16(10-21(23)29)13-31-26-32-14-18-11-22(24-19(27)5-2-6-20(24)28)34(25(18)33-26)15-17-4-3-9-30-12-17;26-18-4-1-5-19(27)23(18)22-10-17-13-32-25(31-12-15-6-7-20(28)21(29)9-15)33-24(17)34(22)14-16-3-2-8-30-11-16;26-20-7-2-8-21(27)23(20)22-11-18-14-31-25(30-13-16-4-1-6-19(28)10-16)32-24(18)33(22)15-17-5-3-9-29-12-17;26-20-4-1-5-21(27)23(20)22-11-18-14-30-25(29-13-16-6-8-19(33)9-7-16)31-24(18)32(22)15-17-3-2-10-28-12-17/h2,5-8,10-11,14,17,30H,3-4,9,12-13,15H2,1H3,(H,31,32,33);1,4-7,9-10,13,16,30H,2-3,8,11-12,14H2,(H,31,32,33);1-2,4,6-8,10-11,14,17,29H,3,5,9,12-13,15H2,(H,30,31,32);1,4-9,11,14,17,28,33H,2-3,10,12-13,15H2,(H,29,30,31)/t17-;16-;2*17-/m1111/s1.

What are the key properties of 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol?

6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 1983.65 g/mol, XLogP of 24.34, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-N-[(3,4-difluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;6-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-[[[6-(2,6-dichlorophenyl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 159999958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159999958 — identifiers, structure, computed properties (public domain)

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