4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol

C25H28N6O2 — CID 118706426

IUPAC4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
SMILESCOc1cc(C)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-28-31(24)2)22-14-23(27-9-4-5-10-32)30-25(29-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,29,30)
InChIKeyKAYHHJAEFVZVEO-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.11
Rot. Bonds9

About 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol

4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol (PubChem CID 118706426) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
PubChem CID118706426
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
SMILESCOc1cc(C)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-28-31(24)2)22-14-23(27-9-4-5-10-32)30-25(29-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,29,30)
InChIKeyKAYHHJAEFVZVEO-UHFFFAOYSA-N
XLogP4.11
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol (CID 118706426) is 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol is COc1cc(C)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1.
What is the InChIKey of 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is KAYHHJAEFVZVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-28-31(24)2)22-14-23(27-9-4-5-10-32)30-25(29-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,29,30).
What are the key properties of 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol?
4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 118706426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).