6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

C29H28FN5O2S — CID 164601244

About 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 164601244) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 164601244
• Molecular Formula: C29H28FN5O2S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1cccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@@H](OC)C4)c3c2-c2ccccc2)c1F
• InChI: InChI=1S/C29H28FN5O2S/c1-35-15-14-31-28(35)27-33-26(32-18-12-13-19(16-18)36-2)23-22(17-8-5-4-6-9-17)25(38-29(23)34-27)20-10-7-11-21(37-3)24(20)30/h4-11,14-15,18-19H,12-13,16H2,1-3H3,(H,32,33,34)/t18-,19-/m1/s1
• InChIKey: NRUZNXNJCWWPNO-RTBURBONSA-N
• XLogP: 6.55
• TPSA: 74.09 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	529.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 164601244) is 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is COc1cccc(-c2sc3nc(-c4nccn4C)nc(N[C@@H]4CC[C@@H](OC)C4)c3c2-c2ccccc2)c1F.

What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is NRUZNXNJCWWPNO-RTBURBONSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-35-15-14-31-28(35)27-33-26(32-18-12-13-19(16-18)36-2)23-22(17-8-5-4-6-9-17)25(38-29(23)34-27)20-10-7-11-21(37-3)24(20)30/h4-11,14-15,18-19H,12-13,16H2,1-3H3,(H,32,33,34)/t18-,19-/m1/s1.

What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?

6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 529.64 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-3-methoxyphenyl)-N-[(1R,3R)-3-methoxycyclopentyl]-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164601244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).