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

C35H37N5O6 — CID 68825848

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

N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 68825848) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 68825848
• Molecular Formula: C35H37N5O6
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.27
• IUPAC Name: N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@H](n3cc4c(NC(=O)C(C)C)ncnc4n3)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H37N5O6/c1-22(2)34(42)38-32-28-19-40(39-33(28)37-21-36-32)31-18-29(41)30(46-31)20-45-35(23-8-6-5-7-9-23,24-10-14-26(43-3)15-11-24)25-12-16-27(44-4)17-13-25/h5-17,19,21-22,29-31,41H,18,20H2,1-4H3,(H,36,37,38,39,42)/t29-,30+,31-/m0/s1
• InChIKey: SEAMAFPMFCMLIS-YPKYBTACSA-N
• XLogP: 5.10
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.10
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-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide (CID 68825848) is N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide.

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

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

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

The InChIKey is SEAMAFPMFCMLIS-YPKYBTACSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-22(2)34(42)38-32-28-19-40(39-33(28)37-21-36-32)31-18-29(41)30(46-31)20-45-35(23-8-6-5-7-9-23,24-10-14-26(43-3)15-11-24)25-12-16-27(44-4)17-13-25/h5-17,19,21-22,29-31,41H,18,20H2,1-4H3,(H,36,37,38,39,42)/t29-,30+,31-/m0/s1.

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

N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 623.71 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 68825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).