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

C30H40N6O3S — CID 122648873

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

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 (PubChem CID 122648873) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 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.

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
• PubChem CID: 122648873
• Molecular Formula: C30H40N6O3S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.29
• 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
• SMILES: COc1ccccc1C1=C(C)SC2C=NC(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)=NC12
• InChI: InChI=1S/C30H40N6O3S/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/h8-11,16-18,20,24,27H,12-15H2,1-7H3,(H,32,33)
• InChIKey: QGWUUQQIGVMVNJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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?

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 (CID 122648873) 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.

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?

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 is COc1ccccc1C1=C(C)SC2C=NC(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)=NC12.

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?

The InChIKey is QGWUUQQIGVMVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S/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/h8-11,16-18,20,24,27H,12-15H2,1-7H3,(H,32,33).

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?

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 has a molecular weight of 564.76 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 122648873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).