2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

C27H26N4O — CID 42397691

IUPAC2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N4O/c32-25-11-5-4-9-23(25)19-31-15-12-21(13-16-31)26-24(20-7-2-1-3-8-20)18-29-27(30-26)22-10-6-14-28-17-22/h1-11,14,17-18,21,32H,12-13,15-16,19H2
InChIKeyHMLQGNBEQGVTLF-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.29
Rot. Bonds5

About 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol

2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (PubChem CID 42397691) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
PubChem CID42397691
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N4O/c32-25-11-5-4-9-23(25)19-31-15-12-21(13-16-31)26-24(20-7-2-1-3-8-20)18-29-27(30-26)22-10-6-14-28-17-22/h1-11,14,17-18,21,32H,12-13,15-16,19H2
InChIKeyHMLQGNBEQGVTLF-UHFFFAOYSA-N
XLogP5.29
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol (CID 42397691) is 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1.
What is the InChIKey of 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is HMLQGNBEQGVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c32-25-11-5-4-9-23(25)19-31-15-12-21(13-16-31)26-24(20-7-2-1-3-8-20)18-29-27(30-26)22-10-6-14-28-17-22/h1-11,14,17-18,21,32H,12-13,15-16,19H2.
What are the key properties of 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol?
2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 422.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 42397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).