6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C30H32ClF3N4O5S — CID 44527944

About 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44527944) has the molecular formula C30H32ClF3N4O5S and a molecular weight of 653.12 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44527944
• Molecular Formula: C30H32ClF3N4O5S
• Molecular Weight: 653.12 g/mol
• Exact Mass: 652.17
• IUPAC Name: 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: CCNC[C@H]1CCCN1CCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31ClN4O3S.C2HF3O2/c1-3-30-17-22-5-4-12-32(22)13-14-36-24-11-10-21(15-25(24)35-2)33-18-31-23-16-26(37-27(23)28(33)34)19-6-8-20(29)9-7-19;3-2(4,5)1(6)7/h6-11,15-16,18,22,30H,3-5,12-14,17H2,1-2H3;(H,6,7)/t22-;/m1./s1
• InChIKey: OFWAXQXERKNGBM-VZYDHVRKSA-N
• XLogP: 5.86
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.12
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 44527944) is 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is CCNC[C@H]1CCCN1CCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is OFWAXQXERKNGBM-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H31ClN4O3S.C2HF3O2/c1-3-30-17-22-5-4-12-32(22)13-14-36-24-11-10-21(15-25(24)35-2)33-18-31-23-16-26(37-27(23)28(33)34)19-6-8-20(29)9-7-19;3-2(4,5)1(6)7/h6-11,15-16,18,22,30H,3-5,12-14,17H2,1-2H3;(H,6,7)/t22-;/m1./s1.

What are the key properties of 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 653.12 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[4-[2-[(2R)-2-(ethylaminomethyl)pyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).