[3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol

C29H28FN5O2S — CID 167390274

About [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 167390274) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 167390274
• Molecular Formula: C29H28FN5O2S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: Cn1ccnc1-c1nc(NC2CCC(CO)C2)c2c(-c3ccccc3)c(-c3cccc(F)c3CO)sc2n1
• InChI: InChI=1S/C29H28FN5O2S/c1-35-13-12-31-28(35)27-33-26(32-19-11-10-17(14-19)15-36)24-23(18-6-3-2-4-7-18)25(38-29(24)34-27)20-8-5-9-22(30)21(20)16-37/h2-9,12-13,17,19,36-37H,10-11,14-16H2,1H3,(H,32,33,34)
• InChIKey: GRSIANGMYSNVNE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 167390274) is [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol is Cn1ccnc1-c1nc(NC2CCC(CO)C2)c2c(-c3ccccc3)c(-c3cccc(F)c3CO)sc2n1.

What is the InChIKey of [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is GRSIANGMYSNVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-35-13-12-31-28(35)27-33-26(32-19-11-10-17(14-19)15-36)24-23(18-6-3-2-4-7-18)25(38-29(24)34-27)20-8-5-9-22(30)21(20)16-37/h2-9,12-13,17,19,36-37H,10-11,14-16H2,1H3,(H,32,33,34).

What are the key properties of [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol?

[3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 529.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[3-fluoro-2-(hydroxymethyl)phenyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 167390274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).