tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C72H83ClF3N13O7S3 — CID 158722919

About tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158722919) has the molecular formula C72H83ClF3N13O7S3 and a molecular weight of 1431.19 g/mol. Its IUPAC name is tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 158722919
• Molecular Formula: C72H83ClF3N13O7S3
• Molecular Weight: 1431.19 g/mol
• Exact Mass: 1429.53
• IUPAC Name: tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1-c1c(C)sc2cnc(Cl)nc12.COc1ccccc1-c1c(C)sc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1ccccc1C1=C(C)SC2C=NC(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)=NC12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H40N6O3S.C26H31N5OS.C14H11ClN2OS.C2HF3O2/c1-18(2)36-25(16-22(34-36)20-12-14-35(15-13-20)29(37)39-30(4,5)6)32-28-31-17-24-27(33-28)26(19(3)40-24)21-10-8-9-11-23(21)38-7;1-16(2)31-23(14-20(30-31)18-10-6-5-7-11-18)28-26-27-15-22-25(29-26)24(17(3)33-22)19-12-8-9-13-21(19)32-4;1-8-12(9-5-3-4-6-10(9)18-2)13-11(19-8)7-16-14(15)17-13;3-2(4,5)1(6)7/h8-11,16-18,20,24,27H,12-15H2,1-7H3,(H,32,33);8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,27,28,29);3-7H,1-2H3;(H,6,7)
• InChIKey: IWPBPRGSJPSVMP-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 230.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.19
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 158722919) is tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccccc1-c1c(C)sc2cnc(Cl)nc12.COc1ccccc1-c1c(C)sc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1ccccc1C1=C(C)SC2C=NC(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)=NC12.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is IWPBPRGSJPSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S.C26H31N5OS.C14H11ClN2OS.C2HF3O2/c1-18(2)36-25(16-22(34-36)20-12-14-35(15-13-20)29(37)39-30(4,5)6)32-28-31-17-24-27(33-28)26(19(3)40-24)21-10-8-9-11-23(21)38-7;1-16(2)31-23(14-20(30-31)18-10-6-5-7-11-18)28-26-27-15-22-25(29-26)24(17(3)33-22)19-12-8-9-13-21(19)32-4;1-8-12(9-5-3-4-6-10(9)18-2)13-11(19-8)7-16-14(15)17-13;3-2(4,5)1(6)7/h8-11,16-18,20,24,27H,12-15H2,1-7H3,(H,32,33);8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,27,28,29);3-7H,1-2H3;(H,6,7).

What are the key properties of tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1431.19 g/mol, XLogP of 18.56, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[7-(2-methoxyphenyl)-6-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158722919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).