3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol

C32H30N6O — CID 90701128

IUPAC3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol
SMILESOc1cccc(CN(c2ccncn2)c2cccc(-c3cncc(-c4ccc(N5CCCCC5)cc4)c3)n2)c1
InChIInChI=1S/C32H30N6O/c39-29-7-4-6-24(18-29)22-38(31-14-15-33-23-35-31)32-9-5-8-30(36-32)27-19-26(20-34-21-27)25-10-12-28(13-11-25)37-16-2-1-3-17-37/h4-15,18-21,23,39H,1-3,16-17,22H2
InChIKeyCOSKMVURNARHOD-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.63
Rot. Bonds7

About 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol

3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol (PubChem CID 90701128) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol
PubChem CID90701128
Molecular FormulaC32H30N6O
Molecular Weight514.63 g/mol
Exact Mass514.25
IUPAC Name3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol
SMILESOc1cccc(CN(c2ccncn2)c2cccc(-c3cncc(-c4ccc(N5CCCCC5)cc4)c3)n2)c1
InChIInChI=1S/C32H30N6O/c39-29-7-4-6-24(18-29)22-38(31-14-15-33-23-35-31)32-9-5-8-30(36-32)27-19-26(20-34-21-27)25-10-12-28(13-11-25)37-16-2-1-3-17-37/h4-15,18-21,23,39H,1-3,16-17,22H2
InChIKeyCOSKMVURNARHOD-UHFFFAOYSA-N
XLogP6.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol?
The IUPAC name of 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol (CID 90701128) is 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol.
What is the SMILES notation for 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol?
The canonical SMILES for 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol is Oc1cccc(CN(c2ccncn2)c2cccc(-c3cncc(-c4ccc(N5CCCCC5)cc4)c3)n2)c1.
What is the InChIKey of 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol?
The InChIKey is COSKMVURNARHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O/c39-29-7-4-6-24(18-29)22-38(31-14-15-33-23-35-31)32-9-5-8-30(36-32)27-19-26(20-34-21-27)25-10-12-28(13-11-25)37-16-2-1-3-17-37/h4-15,18-21,23,39H,1-3,16-17,22H2.
What are the key properties of 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol?
3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol has a molecular weight of 514.63 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[5-(4-piperidin-1-ylphenyl)-3-pyridinyl]-2-pyridinyl]-pyrimidin-4-ylamino]methyl]phenol is sourced from PubChem (CID 90701128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).