1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine

C18H22ClN7 — CID 166992559

About 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine

1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine (PubChem CID 166992559) has the molecular formula C18H22ClN7 and a molecular weight of 371.88 g/mol. Its IUPAC name is 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
• PubChem CID: 166992559
• Molecular Formula: C18H22ClN7
• Molecular Weight: 371.88 g/mol
• Exact Mass: 371.16
• IUPAC Name: 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
• SMILES: CNCC1(C)CCN(c2cnc3c(-c4cccnc4Cl)[nH]nc3n2)CC1
• InChI: InChI=1S/C18H22ClN7/c1-18(11-20-2)5-8-26(9-6-18)13-10-22-15-14(24-25-17(15)23-13)12-4-3-7-21-16(12)19/h3-4,7,10,20H,5-6,8-9,11H2,1-2H3,(H,23,24,25)
• InChIKey: NZNHQQUGUCJFSO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.88
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine?

The IUPAC name of 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine (CID 166992559) is 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine?

The canonical SMILES for 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine is CNCC1(C)CCN(c2cnc3c(-c4cccnc4Cl)[nH]nc3n2)CC1.

What is the InChIKey of 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine?

The InChIKey is NZNHQQUGUCJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7/c1-18(11-20-2)5-8-26(9-6-18)13-10-22-15-14(24-25-17(15)23-13)12-4-3-7-21-16(12)19/h3-4,7,10,20H,5-6,8-9,11H2,1-2H3,(H,23,24,25).

What are the key properties of 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine?

1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine has a molecular weight of 371.88 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 166992559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).