[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine

C21H24ClN9O — CID 135388922

IUPAC[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(CN)CC5)cnc34)c2Cl)cn1
InChIInChI=1S/C21H24ClN9O/c1-21(12-23)4-7-31(8-5-21)15-10-25-18-19(27-15)28-29-20(18)32-14-3-6-24-17(16(14)22)13-9-26-30(2)11-13/h3,6,9-11H,4-5,7-8,12,23H2,1-2H3,(H,27,28,29)
InChIKeyXNEOWIHFZGQQBB-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.16
Rot. Bonds5

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

[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 135388922) has the molecular formula C21H24ClN9O and a molecular weight of 453.94 g/mol. Its IUPAC name is [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID135388922
Molecular FormulaC21H24ClN9O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(CN)CC5)cnc34)c2Cl)cn1
InChIInChI=1S/C21H24ClN9O/c1-21(12-23)4-7-31(8-5-21)15-10-25-18-19(27-15)28-29-20(18)32-14-3-6-24-17(16(14)22)13-9-26-30(2)11-13/h3,6,9-11H,4-5,7-8,12,23H2,1-2H3,(H,27,28,29)
InChIKeyXNEOWIHFZGQQBB-UHFFFAOYSA-N
XLogP3.16
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (CID 135388922) is [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is Cn1cc(-c2nccc(Oc3n[nH]c4nc(N5CCC(C)(CN)CC5)cnc34)c2Cl)cn1.
What is the InChIKey of [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is XNEOWIHFZGQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN9O/c1-21(12-23)4-7-31(8-5-21)15-10-25-18-19(27-15)28-29-20(18)32-14-3-6-24-17(16(14)22)13-9-26-30(2)11-13/h3,6,9-11H,4-5,7-8,12,23H2,1-2H3,(H,27,28,29).
What are the key properties of [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
[1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 453.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 135388922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).