(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol

C23H24N6O2 — CID 175486945

About (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol (PubChem CID 175486945) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol
• PubChem CID: 175486945
• Molecular Formula: C23H24N6O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.20
• IUPAC Name: (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol
• SMILES: CNc1ccc2ccc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)cc2n1
• InChI: InChI=1S/C23H24N6O2/c1-25-19-7-6-14-4-2-13(10-17(14)28-19)3-5-15-11-18(21(31)20(15)30)29-9-8-16-22(24)26-12-27-23(16)29/h2,4,6-12,18,20-21,30-31H,3,5H2,1H3,(H,25,28)(H2,24,26,27)/t18?,20?,21-/m1/s1
• InChIKey: GDWJXHFFIYGWDC-DQVLVPHSSA-N
• XLogP: 2.44
• TPSA: 122.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol?

The IUPAC name of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol (CID 175486945) is (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-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-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol?

The canonical SMILES for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol is CNc1ccc2ccc(CCC3=CC(n4ccc5c(N)ncnc54)[C@@H](O)C3O)cc2n1.

What is the InChIKey of (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol?

The InChIKey is GDWJXHFFIYGWDC-DQVLVPHSSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-25-19-7-6-14-4-2-13(10-17(14)28-19)3-5-15-11-18(21(31)20(15)30)29-9-8-16-22(24)26-12-27-23(16)29/h2,4,6-12,18,20-21,30-31H,3,5H2,1H3,(H,25,28)(H2,24,26,27)/t18?,20?,21-/m1/s1.

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

(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol has a molecular weight of 416.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 175486945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).