[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine

C19H23ClN6O — CID 134367900

IUPAC[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
SMILESCOCC1(CN)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H23ClN6O/c1-27-12-19(11-21)6-8-26(9-7-19)15-10-22-17-16(24-25-18(17)23-15)13-4-2-3-5-14(13)20/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,24,25)
InChIKeyMVYJGISXZAAIRQ-UHFFFAOYSA-N
MW386.89 g/mol
LogP2.87
Rot. Bonds5

About [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine

[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine (PubChem CID 134367900) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
PubChem CID134367900
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
SMILESCOCC1(CN)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H23ClN6O/c1-27-12-19(11-21)6-8-26(9-7-19)15-10-22-17-16(24-25-18(17)23-15)13-4-2-3-5-14(13)20/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,24,25)
InChIKeyMVYJGISXZAAIRQ-UHFFFAOYSA-N
XLogP2.87
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?
The IUPAC name of [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine (CID 134367900) is [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine is COCC1(CN)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?
The InChIKey is MVYJGISXZAAIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-27-12-19(11-21)6-8-26(9-7-19)15-10-22-17-16(24-25-18(17)23-15)13-4-2-3-5-14(13)20/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,24,25).
What are the key properties of [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?
[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine has a molecular weight of 386.89 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 134367900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).