4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol

C27H27N5O2 — CID 18950556

IUPAC4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C27H27N5O2/c33-23-6-2-20(3-7-23)26(21-4-8-24(34)9-5-21)25-18-28-13-10-22(25)19-31-14-16-32(17-15-31)27-29-11-1-12-30-27/h1-13,18,26,33-34H,14-17,19H2
InChIKeyIYTFJAFTDATSKC-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.79
Rot. Bonds6

About 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol

4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol (PubChem CID 18950556) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
PubChem CID18950556
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C27H27N5O2/c33-23-6-2-20(3-7-23)26(21-4-8-24(34)9-5-21)25-18-28-13-10-22(25)19-31-14-16-32(17-15-31)27-29-11-1-12-30-27/h1-13,18,26,33-34H,14-17,19H2
InChIKeyIYTFJAFTDATSKC-UHFFFAOYSA-N
XLogP3.79
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The IUPAC name of 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol (CID 18950556) is 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The canonical SMILES for 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol is Oc1ccc(C(c2ccc(O)cc2)c2cnccc2CN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
The InChIKey is IYTFJAFTDATSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c33-23-6-2-20(3-7-23)26(21-4-8-24(34)9-5-21)25-18-28-13-10-22(25)19-31-14-16-32(17-15-31)27-29-11-1-12-30-27/h1-13,18,26,33-34H,14-17,19H2.
What are the key properties of 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol?
4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol has a molecular weight of 453.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]methyl]phenol is sourced from PubChem (CID 18950556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).