2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde

C29H24FN5O2S — CID 177278640

About 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde

2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 177278640) has the molecular formula C29H24FN5O2S and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde
• PubChem CID: 177278640
• Molecular Formula: C29H24FN5O2S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde
• SMILES: Cn1ccnc1-c1nc(N[C@@H]2CC[C@H](C=O)C2)c2c(-c3ccccc3)c(-c3cccc(F)c3C=O)sc2n1
• InChI: InChI=1S/C29H24FN5O2S/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/h2-9,12-13,15-17,19H,10-11,14H2,1H3,(H,32,33,34)/t17-,19+/m0/s1
• InChIKey: XTRDCLUDAGMQCM-PKOBYXMFSA-N
• XLogP: 6.16
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde?

The IUPAC name of 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde (CID 177278640) is 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde.

What is the SMILES notation for 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde?

The canonical SMILES for 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde is Cn1ccnc1-c1nc(N[C@@H]2CC[C@H](C=O)C2)c2c(-c3ccccc3)c(-c3cccc(F)c3C=O)sc2n1.

What is the InChIKey of 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde?

The InChIKey is XTRDCLUDAGMQCM-PKOBYXMFSA-N. The full InChI is InChI=1S/C29H24FN5O2S/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/h2-9,12-13,15-17,19H,10-11,14H2,1H3,(H,32,33,34)/t17-,19+/m0/s1.

What are the key properties of 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde?

2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 525.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[4-[[(1R,3S)-3-formylcyclopentyl]amino]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 177278640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).