2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C29H32N6O4 — CID 171530440

About 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 171530440) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• PubChem CID: 171530440
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4cnn(C)c4C3)n(C3CCOCC3)c(=O)c2c1
• InChI: InChI=1S/C29H32N6O4/c1-17-12-22(18(2)31-24-7-5-4-6-21(24)28(37)38)26-23(13-17)27(36)35(20-8-10-39-11-9-20)29(32-26)34-15-19-14-30-33(3)25(19)16-34/h4-7,12-14,18,20,31H,8-11,15-16H2,1-3H3,(H,37,38)
• InChIKey: PYXWZXKYEKREBU-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 171530440) is 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4cnn(C)c4C3)n(C3CCOCC3)c(=O)c2c1.

What is the InChIKey of 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The InChIKey is PYXWZXKYEKREBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-17-12-22(18(2)31-24-7-5-4-6-21(24)28(37)38)26-23(13-17)27(36)35(20-8-10-39-11-9-20)29(32-26)34-15-19-14-30-33(3)25(19)16-34/h4-7,12-14,18,20,31H,8-11,15-16H2,1-3H3,(H,37,38).

What are the key properties of 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 171530440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).