7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine

C30H34FN3O5 — CID 159065298

About 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine

7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine (PubChem CID 159065298) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
• PubChem CID: 159065298
• Molecular Formula: C30H34FN3O5
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.25
• IUPAC Name: 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
• SMILES: COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H](F)[C@@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C30H34FN3O5/c1-35-17-22-13-24(26(31)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-34(19-38-15-20-7-5-4-6-8-20)28-27(25)32-18-33-30(28)37-3/h4-12,14,18,22,24,26,29H,13,15-17,19H2,1-3H3/t22-,24+,26-,29-/m1/s1
• InChIKey: UWXSSYKGXPWROY-PDTKEWMGSA-N
• XLogP: 5.30
• TPSA: 76.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine?

The IUPAC name of 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine (CID 159065298) is 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H](F)[C@@H]1OCc1ccc(OC)cc1.

What is the InChIKey of 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine?

The InChIKey is UWXSSYKGXPWROY-PDTKEWMGSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-35-17-22-13-24(26(31)29(22)39-16-21-9-11-23(36-2)12-10-21)25-14-34(19-38-15-20-7-5-4-6-8-20)28-27(25)32-18-33-30(28)37-3/h4-12,14,18,22,24,26,29H,13,15-17,19H2,1-3H3/t22-,24+,26-,29-/m1/s1.

What are the key properties of 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine?

7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine has a molecular weight of 535.62 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2R,3R,4R)-2-fluoro-4-(methoxymethyl)-3-[(4-methoxyphenyl)methoxy]cyclopentyl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 159065298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).