3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol

C25H31N5O2 — CID 142725414

IUPAC3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol
SMILESCc1cc(O)cc(C(O)Cc2cc(N3CCC(N(C)C)CC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H31N5O2/c1-17-11-19(13-22(31)12-17)23(32)14-20-15-24(30-9-6-21(7-10-30)29(2)3)28-25(27-20)18-5-4-8-26-16-18/h4-5,8,11-13,15-16,21,23,31-32H,6-7,9-10,14H2,1-3H3
InChIKeyYEXILCUHWSARMT-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.36
Rot. Bonds6

About 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol

3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol (PubChem CID 142725414) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol.

Molecular Properties

Compound Name3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol
PubChem CID142725414
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol
SMILESCc1cc(O)cc(C(O)Cc2cc(N3CCC(N(C)C)CC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C25H31N5O2/c1-17-11-19(13-22(31)12-17)23(32)14-20-15-24(30-9-6-21(7-10-30)29(2)3)28-25(27-20)18-5-4-8-26-16-18/h4-5,8,11-13,15-16,21,23,31-32H,6-7,9-10,14H2,1-3H3
InChIKeyYEXILCUHWSARMT-UHFFFAOYSA-N
XLogP3.36
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol?
The IUPAC name of 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol (CID 142725414) is 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol.
What is the SMILES notation for 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol?
The canonical SMILES for 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol is Cc1cc(O)cc(C(O)Cc2cc(N3CCC(N(C)C)CC3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol?
The InChIKey is YEXILCUHWSARMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17-11-19(13-22(31)12-17)23(32)14-20-15-24(30-9-6-21(7-10-30)29(2)3)28-25(27-20)18-5-4-8-26-16-18/h4-5,8,11-13,15-16,21,23,31-32H,6-7,9-10,14H2,1-3H3.
What are the key properties of 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol?
3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol has a molecular weight of 433.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1-hydroxyethyl]-5-methylphenol is sourced from PubChem (CID 142725414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).