1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde

C99H121F3N18O8 — CID 158277703

About 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde

1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158277703) has the molecular formula C99H121F3N18O8 and a molecular weight of 1748.17 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158277703
• Molecular Formula: C99H121F3N18O8
• Molecular Weight: 1748.17 g/mol
• Exact Mass: 1746.96
• IUPAC Name: 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CC(C)(O)CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CC1(C)CO1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCNCC2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C33H40N6O3.C32H40N6O2.C28H32N6O.C4H8O.C2HF3O/c1-33(2,3)42-32(40)38-19-17-37(18-20-38)24-11-13-25(14-12-24)39-21-28(29-30(34)35-22-36-31(29)39)23-9-15-27(16-10-23)41-26-7-5-4-6-8-26;1-32(2,39)21-36-16-18-37(19-17-36)24-10-12-25(13-11-24)38-20-28(29-30(33)34-22-35-31(29)38)23-8-14-27(15-9-23)40-26-6-4-3-5-7-26;29-27-26-25(20-6-12-24(13-7-20)35-23-4-2-1-3-5-23)18-34(28(26)32-19-31-27)22-10-8-21(9-11-22)33-16-14-30-15-17-33;1-4(2)3-5-4;3-2(4,5)1-6/h4-10,15-16,21-22,24-25H,11-14,17-20H2,1-3H3,(H2,34,35,36);3-9,14-15,20,22,24-25,39H,10-13,16-19,21H2,1-2H3,(H2,33,34,35);1-7,12-13,18-19,21-22,30H,8-11,14-17H2,(H2,29,31,32);3H2,1-2H3;1H
• InChIKey: GJUVRYQOEKOQDX-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 302.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.17
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (CID 158277703) is 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CC(C)(O)CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.CC1(C)CO1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCNCC2)CC1.O=CC(F)(F)F.

What is the InChIKey of 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is GJUVRYQOEKOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3.C32H40N6O2.C28H32N6O.C4H8O.C2HF3O/c1-33(2,3)42-32(40)38-19-17-37(18-20-38)24-11-13-25(14-12-24)39-21-28(29-30(34)35-22-36-31(29)39)23-9-15-27(16-10-23)41-26-7-5-4-6-8-26;1-32(2,39)21-36-16-18-37(19-17-36)24-10-12-25(13-11-24)38-20-28(29-30(33)34-22-35-31(29)38)23-8-14-27(15-9-23)40-26-6-4-3-5-7-26;29-27-26-25(20-6-12-24(13-7-20)35-23-4-2-1-3-5-23)18-34(28(26)32-19-31-27)22-10-8-21(9-11-22)33-16-14-30-15-17-33;1-4(2)3-5-4;3-2(4,5)1-6/h4-10,15-16,21-22,24-25H,11-14,17-20H2,1-3H3,(H2,34,35,36);3-9,14-15,20,22,24-25,39H,10-13,16-19,21H2,1-2H3,(H2,33,34,35);1-7,12-13,18-19,21-22,30H,8-11,14-17H2,(H2,29,31,32);3H2,1-2H3;1H.

What are the key properties of 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1748.17 g/mol, XLogP of 18.26, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]-2-methylpropan-2-ol;tert-butyl 4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazine-1-carboxylate;2,2-dimethyloxirane;5-(4-phenoxyphenyl)-7-(4-piperazin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158277703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).