6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C22H17Cl3N8 — CID 156805672

About 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805672) has the molecular formula C22H17Cl3N8 and a molecular weight of 499.79 g/mol. Its IUPAC name is 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 156805672
• Molecular Formula: C22H17Cl3N8
• Molecular Weight: 499.79 g/mol
• Exact Mass: 498.06
• IUPAC Name: 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: N#Cc1nc(N2CCC(N)(c3ccc(Cl)nc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C22H17Cl3N8/c23-14-3-1-2-13(18(14)25)19-17-15(10-26)29-21(30-20(17)32-31-19)33-8-6-22(27,7-9-33)12-4-5-16(24)28-11-12/h1-5,11H,6-9,27H2,(H,29,30,31,32)
• InChIKey: WBHCRQQAPJWRHG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.79
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805672) is 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(c3ccc(Cl)nc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.

What is the InChIKey of 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The InChIKey is WBHCRQQAPJWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N8/c23-14-3-1-2-13(18(14)25)19-17-15(10-26)29-21(30-20(17)32-31-19)33-8-6-22(27,7-9-33)12-4-5-16(24)28-11-12/h1-5,11H,6-9,27H2,(H,29,30,31,32).

What are the key properties of 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 499.79 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).