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

C27H28N8O2 — CID 59474227

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474227) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474227
• Molecular Formula: C27H28N8O2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.23
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3nc(C#N)nc4ccccc34)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C27H28N8O2/c1-27(2)23-19(15-35(27)26(36)37-21(16-34(3)4)17-10-6-5-7-11-17)25(33-32-23)31-24-18-12-8-9-13-20(18)29-22(14-28)30-24/h5-13,21H,15-16H2,1-4H3,(H2,29,30,31,32,33)/t21-/m1/s1
• InChIKey: GIMPURVXYMDEBA-OAQYLSRUSA-N
• XLogP: 4.46
• TPSA: 123.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474227) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3nc(C#N)nc4ccccc34)n[nH]c2C1(C)C)c1ccccc1.

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

The InChIKey is GIMPURVXYMDEBA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-27(2)23-19(15-35(27)26(36)37-21(16-34(3)4)17-10-6-5-7-11-17)25(33-32-23)31-24-18-12-8-9-13-20(18)29-22(14-28)30-24/h5-13,21H,15-16H2,1-4H3,(H2,29,30,31,32,33)/t21-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 4.46, 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] 3-[(2-cyanoquinazolin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).