cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C46H42F2N10O4 — CID 123156958

About cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 123156958) has the molecular formula C46H42F2N10O4 and a molecular weight of 836.90 g/mol. Its IUPAC name is cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 123156958
• Molecular Formula: C46H42F2N10O4
• Molecular Weight: 836.90 g/mol
• Exact Mass: 836.34
• IUPAC Name: cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccc(C5CC5C(=O)N5CCC(Nc6ncnc7[nH]c(C#CCOc8ccccc8F)cc67)C5)cc4F)cc23)C1
• InChI: InChI=1S/C46H42F2N10O4/c47-37-7-1-2-8-39(37)61-17-3-5-29-20-36-42(53-29)50-26-52-44(36)56-32-14-16-58(24-32)46(60)34-22-33(34)28-11-12-40(38(48)19-28)62-18-4-6-30-21-35-41(54-30)49-25-51-43(35)55-31-13-15-57(23-31)45(59)27-9-10-27/h1-2,7-8,11-12,19-21,25-27,31-34H,9-10,13-18,22-24H2,(H2,49,51,54,55)(H2,50,52,53,56)
• InChIKey: DGTAIFLJGNTPRP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.90
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 123156958) is cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccc(C5CC5C(=O)N5CCC(Nc6ncnc7[nH]c(C#CCOc8ccccc8F)cc67)C5)cc4F)cc23)C1.

What is the InChIKey of cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is DGTAIFLJGNTPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N10O4/c47-37-7-1-2-8-39(37)61-17-3-5-29-20-36-42(53-29)50-26-52-44(36)56-32-14-16-58(24-32)46(60)34-22-33(34)28-11-12-40(38(48)19-28)62-18-4-6-30-21-35-41(54-30)49-25-51-43(35)55-31-13-15-57(23-31)45(59)27-9-10-27/h1-2,7-8,11-12,19-21,25-27,31-34H,9-10,13-18,22-24H2,(H2,49,51,54,55)(H2,50,52,53,56).

What are the key properties of cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 836.90 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123156958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).