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

C24H26F3N5O2 — CID 175573675

About (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol (PubChem CID 175573675) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
• PubChem CID: 175573675
• Molecular Formula: C24H26F3N5O2
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.20
• IUPAC Name: (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol
• SMILES: CC1Cc2c(F)c(C(F)F)cc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)c2CN1
• InChI: InChI=1S/C24H26F3N5O2/c1-11-6-15-17(9-29-11)12(7-16(19(15)25)22(26)27)2-3-13-8-18(21(34)20(13)33)32-5-4-14-23(28)30-10-31-24(14)32/h4-5,7-8,10-11,18,20-22,29,33-34H,2-3,6,9H2,1H3,(H2,28,30,31)/t11?,18?,20?,21-/m1/s1
• InChIKey: NDJDREZURXRPFD-WCYRNRGBSA-N
• XLogP: 2.96
• TPSA: 109.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	2.96
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-3-methyl-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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol (CID 175573675) is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-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-3-methyl-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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol is CC1Cc2c(F)c(C(F)F)cc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)c2CN1.

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

The InChIKey is NDJDREZURXRPFD-WCYRNRGBSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-11-6-15-17(9-29-11)12(7-16(19(15)25)22(26)27)2-3-13-8-18(21(34)20(13)33)32-5-4-14-23(28)30-10-31-24(14)32/h4-5,7-8,10-11,18,20-22,29,33-34H,2-3,6,9H2,1H3,(H2,28,30,31)/t11?,18?,20?,21-/m1/s1.

What are the key properties of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[6-(difluoromethyl)-5-fluoro-3-methyl-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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol has a molecular weight of 473.50 g/mol, XLogP of 2.96, 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-3-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175573675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).