[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

C67H74F2N14O8S2 — CID 158867475

About [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 158867475) has the molecular formula C67H74F2N14O8S2 and a molecular weight of 1305.55 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 158867475
• Molecular Formula: C67H74F2N14O8S2
• Molecular Weight: 1305.55 g/mol
• Exact Mass: 1304.52
• IUPAC Name: [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1
• InChI: InChI=1S/C38H42FN7O5S.C29H32FN7O3S/c1-24-9-13-29(14-10-24)52(48,49)46-22-30(34-36(42-23-43-37(34)46)40-20-27-11-12-28(50-2)19-33(27)51-3)35-41-21-31(39)32(44-35)18-25-7-6-8-26(17-25)38(47)45-15-4-5-16-45;1-18-7-9-21(10-8-18)41(39,40)37-16-22(25-26(31)33-17-34-28(25)37)27-32-15-23(30)24(35-27)14-19-5-4-6-20(13-19)29(38)36-11-2-3-12-36/h9-14,19,21-23,25-26H,4-8,15-18,20H2,1-3H3,(H,40,42,43);7-10,15-17,19-20H,2-6,11-14H2,1H3,(H2,31,33,34)/t25-,26+;19-,20+/m11/s1
• InChIKey: JBKPPAIIXQXAAH-RJOGILJESA-N
• XLogP: 10.30
• TPSA: 278.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.55
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 158867475) is [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1.

What is the InChIKey of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The InChIKey is JBKPPAIIXQXAAH-RJOGILJESA-N. The full InChI is InChI=1S/C38H42FN7O5S.C29H32FN7O3S/c1-24-9-13-29(14-10-24)52(48,49)46-22-30(34-36(42-23-43-37(34)46)40-20-27-11-12-28(50-2)19-33(27)51-3)35-41-21-31(39)32(44-35)18-25-7-6-8-26(17-25)38(47)45-15-4-5-16-45;1-18-7-9-21(10-8-18)41(39,40)37-16-22(25-26(31)33-17-34-28(25)37)27-32-15-23(30)24(35-27)14-19-5-4-6-20(13-19)29(38)36-11-2-3-12-36/h9-14,19,21-23,25-26H,4-8,15-18,20H2,1-3H3,(H,40,42,43);7-10,15-17,19-20H,2-6,11-14H2,1H3,(H2,31,33,34)/t25-,26+;19-,20+/m11/s1.

What are the key properties of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 1305.55 g/mol, XLogP of 10.30, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone;[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158867475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).