5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C31H29BrN4O5 — CID 136656451

About 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136656451) has the molecular formula C31H29BrN4O5 and a molecular weight of 617.50 g/mol. Its IUPAC name is 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 136656451
• Molecular Formula: C31H29BrN4O5
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.13
• IUPAC Name: 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(C(Nc2nc3c(c(Br)cn3C3O[C@H](CO)C[C@H]3O)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H29BrN4O5/c1-40-22-14-12-21(13-15-22)31(19-8-4-2-5-9-19,20-10-6-3-7-11-20)35-30-33-27-26(28(39)34-30)24(32)17-36(27)29-25(38)16-23(18-37)41-29/h2-15,17,23,25,29,37-38H,16,18H2,1H3,(H2,33,34,35,39)/t23-,25+,29?/m0/s1
• InChIKey: KEDVJLBBHLRLAM-TZCPYUQGSA-N
• XLogP: 4.54
• TPSA: 121.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136656451) is 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(C(Nc2nc3c(c(Br)cn3C3O[C@H](CO)C[C@H]3O)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is KEDVJLBBHLRLAM-TZCPYUQGSA-N. The full InChI is InChI=1S/C31H29BrN4O5/c1-40-22-14-12-21(13-15-22)31(19-8-4-2-5-9-19,20-10-6-3-7-11-20)35-30-33-27-26(28(39)34-30)24(32)17-36(27)29-25(38)16-23(18-37)41-29/h2-15,17,23,25,29,37-38H,16,18H2,1H3,(H2,33,34,35,39)/t23-,25+,29?/m0/s1.

What are the key properties of 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 617.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136656451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).