[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C25H29N7O2S — CID 59474220

About [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474220) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474220
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: Cc1nc(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c2ccsc2n1
• InChI: InChI=1S/C25H29N7O2S/c1-15-26-21(17-11-12-35-23(17)27-15)28-22-18-13-32(25(2,3)20(18)29-30-22)24(33)34-19(14-31(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H2,26,27,28,29,30)/t19-/m1/s1
• InChIKey: YPWSLAWIRVOTGF-LJQANCHMSA-N
• XLogP: 4.96
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474220) is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is Cc1nc(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c2ccsc2n1.

What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is YPWSLAWIRVOTGF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-26-21(17-11-12-35-23(17)27-15)28-22-18-13-32(25(2,3)20(18)29-30-22)24(33)34-19(14-31(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H2,26,27,28,29,30)/t19-/m1/s1.

What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 491.62 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).