[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H19ClN8O — CID 134791376

IUPAC[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1ncc2c(C(=O)N3CCN(c4ncccn4)CC3)cc(-c3ccc(Cl)nc3)nc21
InChIInChI=1S/C21H19ClN8O/c1-28-19-16(13-26-28)15(11-17(27-19)14-3-4-18(22)25-12-14)20(31)29-7-9-30(10-8-29)21-23-5-2-6-24-21/h2-6,11-13H,7-10H2,1H3
InChIKeyXAYBZLTYNRXSKI-UHFFFAOYSA-N
MW434.89 g/mol
LogP2.44
Rot. Bonds3

About [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 134791376) has the molecular formula C21H19ClN8O and a molecular weight of 434.89 g/mol. Its IUPAC name is [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID134791376
Molecular FormulaC21H19ClN8O
Molecular Weight434.89 g/mol
Exact Mass434.14
IUPAC Name[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1ncc2c(C(=O)N3CCN(c4ncccn4)CC3)cc(-c3ccc(Cl)nc3)nc21
InChIInChI=1S/C21H19ClN8O/c1-28-19-16(13-26-28)15(11-17(27-19)14-3-4-18(22)25-12-14)20(31)29-7-9-30(10-8-29)21-23-5-2-6-24-21/h2-6,11-13H,7-10H2,1H3
InChIKeyXAYBZLTYNRXSKI-UHFFFAOYSA-N
XLogP2.44
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 134791376) is [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cn1ncc2c(C(=O)N3CCN(c4ncccn4)CC3)cc(-c3ccc(Cl)nc3)nc21.
What is the InChIKey of [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XAYBZLTYNRXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O/c1-28-19-16(13-26-28)15(11-17(27-19)14-3-4-18(22)25-12-14)20(31)29-7-9-30(10-8-29)21-23-5-2-6-24-21/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 434.89 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-chloro-3-pyridinyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134791376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).