7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine

C₂₄H₂₅F₃N₆ — CID 145263806

About 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine

7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine (PubChem CID 145263806) has the molecular formula C₂₄H₂₅F₃N₆ and a molecular weight of 454.50 g/mol. Its IUPAC name is 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
• PubChem CID: 145263806
• Molecular Formula: C₂₄H₂₅F₃N₆
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.21
• IUPAC Name: 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
• SMILES: Nc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NCC(F)(F)F)nc3c2)C1
• InChI: InChI=1S/C24H25F3N6/c25-24(26,27)13-29-21-8-6-17-5-3-16(12-20(17)32-21)2-1-15-4-7-18(11-15)33-10-9-19-22(28)30-14-31-23(19)33/h3,5-6,8-10,12,14-15,18H,1-2,4,7,11,13H2,(H,29,32)(H2,28,30,31)
• InChIKey: BATRSROBPCQKFO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine?

The IUPAC name of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine (CID 145263806) is 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine.

What is the SMILES notation for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine?

The canonical SMILES for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine is Nc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NCC(F)(F)F)nc3c2)C1.

What is the InChIKey of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine?

The InChIKey is BATRSROBPCQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6/c25-24(26,27)13-29-21-8-6-17-5-3-16(12-20(17)32-21)2-1-15-4-7-18(11-15)33-10-9-19-22(28)30-14-31-23(19)33/h3,5-6,8-10,12,14-15,18H,1-2,4,7,11,13H2,(H,29,32)(H2,28,30,31).

What are the key properties of 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine?

7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine has a molecular weight of 454.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine is sourced from PubChem (CID 145263806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145263806 — identifiers, structure, computed properties (public domain)

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