(4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine

C28H32F3N5O2S — CID 163750915

About (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine

(4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine (PubChem CID 163750915) has the molecular formula C28H32F3N5O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine
• PubChem CID: 163750915
• Molecular Formula: C28H32F3N5O2S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.22
• IUPAC Name: (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine
• SMILES: CC[C@H]1c2sccc2N=C(N2C[C@@H](C)N(c3ccnc(OC)c3)[C@@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC
• InChI: InChI=1S/C28H32F3N5O2S/c1-6-22-26-21(10-12-39-26)33-27(36(22)23-13-19(28(29,30)31)7-8-24(23)37-4)34-15-17(2)35(18(3)16-34)20-9-11-32-25(14-20)38-5/h7-14,17-18,22H,6,15-16H2,1-5H3/t17-,18+,22-/m0/s1
• InChIKey: LPXFCFXBRUJIEH-SVMVAKDDSA-N
• XLogP: 6.74
• TPSA: 53.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine?

The IUPAC name of (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine (CID 163750915) is (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine.

What is the SMILES notation for (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine?

The canonical SMILES for (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine is CC[C@H]1c2sccc2N=C(N2C[C@@H](C)N(c3ccnc(OC)c3)[C@@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC.

What is the InChIKey of (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine?

The InChIKey is LPXFCFXBRUJIEH-SVMVAKDDSA-N. The full InChI is InChI=1S/C28H32F3N5O2S/c1-6-22-26-21(10-12-39-26)33-27(36(22)23-13-19(28(29,30)31)7-8-24(23)37-4)34-15-17(2)35(18(3)16-34)20-9-11-32-25(14-20)38-5/h7-14,17-18,22H,6,15-16H2,1-5H3/t17-,18+,22-/m0/s1.

What are the key properties of (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine?

(4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine has a molecular weight of 559.66 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-ethyl-2-[(3S,5R)-4-(2-methoxy-4-pyridinyl)-3,5-dimethylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidine is sourced from PubChem (CID 163750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).