6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C28H25Cl2N7O — CID 68961604

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68961604) has the molecular formula C28H25Cl2N7O and a molecular weight of 546.46 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
• PubChem CID: 68961604
• Molecular Formula: C28H25Cl2N7O
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.15
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
• SMILES: Cl.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
• InChI: InChI=1S/C28H24ClN7O.ClH/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1H/t20-;/m0./s1
• InChIKey: PKFQRSVHQWGZIF-BDQAORGHSA-N
• XLogP: 4.66
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68961604) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.N#Cc1c(N2CCC[C@H](N)C2)n(-c2ccc(Cl)cc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The InChIKey is PKFQRSVHQWGZIF-BDQAORGHSA-N. The full InChI is InChI=1S/C28H24ClN7O.ClH/c29-19-7-9-21(10-8-19)36-26-25(23(14-30)27(36)34-13-3-5-20(31)15-34)33-17-35(28(26)37)16-24-22-6-2-1-4-18(22)11-12-32-24;/h1-2,4,6-12,17,20H,3,5,13,15-16,31H2;1H/t20-;/m0./s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 546.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68961604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).