N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C38H35N5O6 — CID 14188481

About N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 14188481) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• PubChem CID: 14188481
• Molecular Formula: C38H35N5O6
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(NC(=O)c5ccccc5)ncnc4n3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-23-33-32(44)21-34(49-33)43-22-31-35(39-24-40-36(31)42-43)41-37(45)25-9-5-3-6-10-25/h3-20,22,24,32-34,44H,21,23H2,1-2H3,(H,39,40,41,42,45)/t32-,33+,34+/m0/s1
• InChIKey: ANTKTMLZVJJVFA-LBFZIJHGSA-N
• XLogP: 5.75
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 14188481) is N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(NC(=O)c5ccccc5)ncnc4n3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

The InChIKey is ANTKTMLZVJJVFA-LBFZIJHGSA-N. The full InChI is InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-23-33-32(44)21-34(49-33)43-22-31-35(39-24-40-36(31)42-43)41-37(45)25-9-5-3-6-10-25/h3-20,22,24,32-34,44H,21,23H2,1-2H3,(H,39,40,41,42,45)/t32-,33+,34+/m0/s1.

What are the key properties of N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?

N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 657.73 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 14188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).