(6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde

C21H21Cl2N5O — CID 142450156

About (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde

(6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 142450156) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• PubChem CID: 142450156
• Molecular Formula: C21H21Cl2N5O
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.11
• IUPAC Name: (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=C[C@H](C)N(C=O)CC3)cnc12
• InChI: InChI=1S/C21H21Cl2N5O/c1-12-8-15(6-7-27(12)11-29)19-10-24-20-13(2)26-28(21(20)25-19)14(3)17-5-4-16(22)9-18(17)23/h4-5,8-12,14H,6-7H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QVQACGFIXIKPKW-GXTWGEPZSA-N
• XLogP: 4.68
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The IUPAC name of (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 142450156) is (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The canonical SMILES for (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=C[C@H](C)N(C=O)CC3)cnc12.

What is the InChIKey of (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The InChIKey is QVQACGFIXIKPKW-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c1-12-8-15(6-7-27(12)11-29)19-10-24-20-13(2)26-28(21(20)25-19)14(3)17-5-4-16(22)9-18(17)23/h4-5,8-12,14H,6-7H2,1-3H3/t12-,14+/m0/s1.

What are the key properties of (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde?

(6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 430.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 142450156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).