2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C29H36N6O3S2 — CID 153424277

About 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 153424277) has the molecular formula C29H36N6O3S2 and a molecular weight of 583.80 g/mol. Its IUPAC name is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 153424277
• Molecular Formula: C29H36N6O3S2
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: [2H]C([2H])([2H])Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1
• InChI: InChI=1S/C29H36N6O3S2/c1-19(2)40(36,37)26-9-7-6-8-23(26)30-28-27-24(14-17-39-27)32-29(33-28)31-22-11-10-21(18-25(22)38-5)35-15-12-20(13-16-35)34(3)4/h6-11,14,17-20H,12-13,15-16H2,1-5H3,(H2,30,31,32,33)/i5D3
• InChIKey: REHUOPNIDMJCKY-VPYROQPTSA-N
• XLogP: 5.90
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 153424277) is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is [2H]C([2H])([2H])Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2sccc2n1.

What is the InChIKey of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is REHUOPNIDMJCKY-VPYROQPTSA-N. The full InChI is InChI=1S/C29H36N6O3S2/c1-19(2)40(36,37)26-9-7-6-8-23(26)30-28-27-24(14-17-39-27)32-29(33-28)31-22-11-10-21(18-25(22)38-5)35-15-12-20(13-16-35)34(3)4/h6-11,14,17-20H,12-13,15-16H2,1-5H3,(H2,30,31,32,33)/i5D3.

What are the key properties of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 583.80 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 153424277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).