(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

C27H33N7O2 — CID 174592614

About (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (PubChem CID 174592614) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.

Molecular Properties

• Compound Name: (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
• PubChem CID: 174592614
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
• SMILES: CC(=O)N1CCN(c2nc(NC(C)c3cnc4ccccc4c3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1
• InChI: InChI=1S/C27H33N7O2/c1-17(2)34-15-22-25(24(34)16-35)30-27(33-11-9-32(10-12-33)19(4)36)31-26(22)29-18(3)21-13-20-7-5-6-8-23(20)28-14-21/h5-8,13-14,16-18,24H,9-12,15H2,1-4H3,(H,29,30,31)/t18?,24-/m0/s1
• InChIKey: LBUHXTAQHGRTML-LUTIACGYSA-N
• XLogP: 3.33
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?

The IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (CID 174592614) is (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.

What is the SMILES notation for (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?

The canonical SMILES for (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is CC(=O)N1CCN(c2nc(NC(C)c3cnc4ccccc4c3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1.

What is the InChIKey of (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?

The InChIKey is LBUHXTAQHGRTML-LUTIACGYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-17(2)34-15-22-25(24(34)16-35)30-27(33-11-9-32(10-12-33)19(4)36)31-26(22)29-18(3)21-13-20-7-5-6-8-23(20)28-14-21/h5-8,13-14,16-18,24H,9-12,15H2,1-4H3,(H,29,30,31)/t18?,24-/m0/s1.

What are the key properties of (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?

(7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde has a molecular weight of 487.61 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(1-quinolin-3-ylethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 174592614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).