6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile

C24H19N5O3 — CID 71698748

About 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile

6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile (PubChem CID 71698748) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
• PubChem CID: 71698748
• Molecular Formula: C24H19N5O3
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.15
• IUPAC Name: 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2cc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c4ncnc(N)c34)ccc2c1
• InChI: InChI=1S/C24H19N5O3/c25-10-15-3-5-16-7-14(1-4-17(16)8-15)2-6-18-11-29(21-9-19(31)20(12-30)32-21)24-22(18)23(26)27-13-28-24/h1,3-5,7-8,11,13,19-21,30-31H,9,12H2,(H2,26,27,28)/t19-,20+,21+/m0/s1
• InChIKey: IXAHPAFUCSMKPZ-PWRODBHTSA-N
• XLogP: 2.08
• TPSA: 130.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile (CID 71698748) is 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c4ncnc(N)c34)ccc2c1.

What is the InChIKey of 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile?

The InChIKey is IXAHPAFUCSMKPZ-PWRODBHTSA-N. The full InChI is InChI=1S/C24H19N5O3/c25-10-15-3-5-16-7-14(1-4-17(16)8-15)2-6-18-11-29(21-9-19(31)20(12-30)32-21)24-22(18)23(26)27-13-28-24/h1,3-5,7-8,11,13,19-21,30-31H,9,12H2,(H2,26,27,28)/t19-,20+,21+/m0/s1.

What are the key properties of 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile?

6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile has a molecular weight of 425.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 71698748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).