2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol

C27H36Cl2N6O — CID 134335343

About 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol

2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 134335343) has the molecular formula C27H36Cl2N6O and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol
• PubChem CID: 134335343
• Molecular Formula: C27H36Cl2N6O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(C)(C)O)[C@H](C)C3)cnc12
• InChI: InChI=1S/C27H36Cl2N6O/c1-16-15-33(12-10-22(16)34-11-6-7-23(34)27(4,5)36)24-14-30-25-17(2)32-35(26(25)31-24)18(3)20-9-8-19(28)13-21(20)29/h8-9,13-14,16,18,22-23,36H,6-7,10-12,15H2,1-5H3/t16-,18-,22?,23+/m1/s1
• InChIKey: HTHLQZOUFVKJCP-SZTUFUOWSA-N
• XLogP: 5.50
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol?

The IUPAC name of 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol (CID 134335343) is 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(C)(C)O)[C@H](C)C3)cnc12.

What is the InChIKey of 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol?

The InChIKey is HTHLQZOUFVKJCP-SZTUFUOWSA-N. The full InChI is InChI=1S/C27H36Cl2N6O/c1-16-15-33(12-10-22(16)34-11-6-7-23(34)27(4,5)36)24-14-30-25-17(2)32-35(26(25)31-24)18(3)20-9-8-19(28)13-21(20)29/h8-9,13-14,16,18,22-23,36H,6-7,10-12,15H2,1-5H3/t16-,18-,22?,23+/m1/s1.

What are the key properties of 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol?

2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 531.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 134335343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).