methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate

C28H30F3N5O4S — CID 155771509

About methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate

methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate (PubChem CID 155771509) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate
• PubChem CID: 155771509
• Molecular Formula: C28H30F3N5O4S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.20
• IUPAC Name: methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate
• SMILES: COC(=O)CC1c2sccc2N=C(N2CCN(c3ccnc(OC)c3)[C@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC
• InChI: InChI=1S/C28H30F3N5O4S/c1-17-16-34(10-11-35(17)19-7-9-32-24(14-19)39-3)27-33-20-8-12-41-26(20)22(15-25(37)40-4)36(27)21-13-18(28(29,30)31)5-6-23(21)38-2/h5-9,12-14,17,22H,10-11,15-16H2,1-4H3/t17-,22?/m1/s1
• InChIKey: GZTAYBVUJBFQDU-PLEWWHCXSA-N
• XLogP: 5.50
• TPSA: 79.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate (CID 155771509) is methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate is COC(=O)CC1c2sccc2N=C(N2CCN(c3ccnc(OC)c3)[C@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC.

What is the InChIKey of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?

The InChIKey is GZTAYBVUJBFQDU-PLEWWHCXSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-17-16-34(10-11-35(17)19-7-9-32-24(14-19)39-3)27-33-20-8-12-41-26(20)22(15-25(37)40-4)36(27)21-13-18(28(29,30)31)5-6-23(21)38-2/h5-9,12-14,17,22H,10-11,15-16H2,1-4H3/t17-,22?/m1/s1.

What are the key properties of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?

methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate has a molecular weight of 589.64 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetate is sourced from PubChem (CID 155771509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).