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

C65H74BFN12O11S2 — CID 158674835

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

[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158674835) has the molecular formula C65H74BFN12O11S2 and a molecular weight of 1293.32 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158674835
• Molecular Formula: C65H74BFN12O11S2
• Molecular Weight: 1293.32 g/mol
• Exact Mass: 1292.51
• IUPAC Name: [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.COc1ccc(CNc2ncnc3c2c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C37H41FN8O5S.C28H33BN4O6S/c1-23-9-13-28(14-10-23)52(48,49)46-21-29(32-35(41-22-42-36(32)46)39-19-25-11-12-27(50-2)18-31(25)51-3)33-40-20-30(38)34(44-33)43-26-8-6-7-24(17-26)37(47)45-15-4-5-16-45;1-18-8-12-21(13-9-18)40(34,35)33-16-22(29-38-27(2,3)28(4,5)39-29)24-25(31-17-32-26(24)33)30-15-19-10-11-20(36-6)14-23(19)37-7/h9-14,18,20-22,24,26H,4-8,15-17,19H2,1-3H3,(H,39,41,42)(H,40,43,44);8-14,16-17H,15H2,1-7H3,(H,30,31,32)/t24-,26+;/m0./s1
• InChIKey: IEJQFLWWOPRSQG-ZFGDHOEWSA-N
• XLogP: 9.70
• TPSA: 267.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.32
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 158674835) is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.COc1ccc(CNc2ncnc3c2c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.

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

The InChIKey is IEJQFLWWOPRSQG-ZFGDHOEWSA-N. The full InChI is InChI=1S/C37H41FN8O5S.C28H33BN4O6S/c1-23-9-13-28(14-10-23)52(48,49)46-21-29(32-35(41-22-42-36(32)46)39-19-25-11-12-27(50-2)18-31(25)51-3)33-40-20-30(38)34(44-33)43-26-8-6-7-24(17-26)37(47)45-15-4-5-16-45;1-18-8-12-21(13-9-18)40(34,35)33-16-22(29-38-27(2,3)28(4,5)39-29)24-25(31-17-32-26(24)33)30-15-19-10-11-20(36-6)14-23(19)37-7/h9-14,18,20-22,24,26H,4-8,15-17,19H2,1-3H3,(H,39,41,42)(H,40,43,44);8-14,16-17H,15H2,1-7H3,(H,30,31,32)/t24-,26+;/m0./s1.

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

[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1293.32 g/mol, XLogP of 9.70, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone;N-[(2,4-dimethoxyphenyl)methyl]-7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158674835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).