(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol

C23H24F3N5O2 — CID 175573669

About (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol (PubChem CID 175573669) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
• PubChem CID: 175573669
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
• SMILES: Nc1ncnc2c1ccn2C1C=C(CCc2cc(C(F)F)c(F)c3c2CNCC3)C(O)[C@@H]1O
• InChI: InChI=1S/C23H24F3N5O2/c24-18-13-3-5-28-9-16(13)11(7-15(18)21(25)26)1-2-12-8-17(20(33)19(12)32)31-6-4-14-22(27)29-10-30-23(14)31/h4,6-8,10,17,19-21,28,32-33H,1-3,5,9H2,(H2,27,29,30)/t17?,19?,20-/m1/s1
• InChIKey: ZRUOVSUXUMEUGT-LYBXBRPPSA-N
• XLogP: 2.57
• TPSA: 109.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol?

The IUPAC name of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol (CID 175573669) is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol.

What is the SMILES notation for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol?

The canonical SMILES for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol is Nc1ncnc2c1ccn2C1C=C(CCc2cc(C(F)F)c(F)c3c2CNCC3)C(O)[C@@H]1O.

What is the InChIKey of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol?

The InChIKey is ZRUOVSUXUMEUGT-LYBXBRPPSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c24-18-13-3-5-28-9-16(13)11(7-15(18)21(25)26)1-2-12-8-17(20(33)19(12)32)31-6-4-14-22(27)29-10-30-23(14)31/h4,6-8,10,17,19-21,28,32-33H,1-3,5,9H2,(H2,27,29,30)/t17?,19?,20-/m1/s1.

What are the key properties of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol?

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol has a molecular weight of 459.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).