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

C18H22ClN7 — CID 166992559

IUPAC1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
SMILESCNCC1(C)CCN(c2cnc3c(-c4cccnc4Cl)[nH]nc3n2)CC1
InChIInChI=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)
InChIKeyNZNHQQUGUCJFSO-UHFFFAOYSA-N
MW371.88 g/mol
LogP2.89
Rot. Bonds4

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 Name1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
PubChem CID166992559
Molecular FormulaC18H22ClN7
Molecular Weight371.88 g/mol
Exact Mass371.16
IUPAC Name1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
SMILESCNCC1(C)CCN(c2cnc3c(-c4cccnc4Cl)[nH]nc3n2)CC1
InChIInChI=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)
InChIKeyNZNHQQUGUCJFSO-UHFFFAOYSA-N
XLogP2.89
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).