3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol

C24H26N6O2 — CID 118706433

IUPAC3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol
SMILESCc1cc(O)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C24H26N6O2/c1-16-10-18(12-19(32)11-16)23-20(15-27-30(23)2)21-13-22(26-8-3-4-9-31)29-24(28-21)17-6-5-7-25-14-17/h5-7,10-15,31-32H,3-4,8-9H2,1-2H3,(H,26,28,29)
InChIKeyNCSGHASLVGIKIQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.80
Rot. Bonds8

About 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol

3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol (PubChem CID 118706433) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol.

Molecular Properties

Compound Name3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol
PubChem CID118706433
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol
SMILESCc1cc(O)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIInChI=1S/C24H26N6O2/c1-16-10-18(12-19(32)11-16)23-20(15-27-30(23)2)21-13-22(26-8-3-4-9-31)29-24(28-21)17-6-5-7-25-14-17/h5-7,10-15,31-32H,3-4,8-9H2,1-2H3,(H,26,28,29)
InChIKeyNCSGHASLVGIKIQ-UHFFFAOYSA-N
XLogP3.80
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
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 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol?
The IUPAC name of 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol (CID 118706433) is 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol.
What is the SMILES notation for 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol?
The canonical SMILES for 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol is Cc1cc(O)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1.
What is the InChIKey of 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol?
The InChIKey is NCSGHASLVGIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-16-10-18(12-19(32)11-16)23-20(15-27-30(23)2)21-13-22(26-8-3-4-9-31)29-24(28-21)17-6-5-7-25-14-17/h5-7,10-15,31-32H,3-4,8-9H2,1-2H3,(H,26,28,29).
What are the key properties of 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol?
3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol has a molecular weight of 430.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-hydroxybutylamino)-2-pyridin-3-ylpyrimidin-4-yl]-1-methylpyrazol-5-yl]-5-methylphenol is sourced from PubChem (CID 118706433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).