3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C26H33N5O — CID 58603371

IUPAC3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C26H33N5O/c1-2-31(23-10-13-27-14-11-23)19-21-6-3-7-22(17-21)25-12-16-29-26(30-25)28-15-9-20-5-4-8-24(32)18-20/h3-8,12,16-18,23,27,32H,2,9-11,13-15,19H2,1H3,(H,28,29,30)
InChIKeyUFUGPHNPBZHOIT-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.08
Rot. Bonds9

About 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603371) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603371
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C26H33N5O/c1-2-31(23-10-13-27-14-11-23)19-21-6-3-7-22(17-21)25-12-16-29-26(30-25)28-15-9-20-5-4-8-24(32)18-20/h3-8,12,16-18,23,27,32H,2,9-11,13-15,19H2,1H3,(H,28,29,30)
InChIKeyUFUGPHNPBZHOIT-UHFFFAOYSA-N
XLogP4.08
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603371) is 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)C1CCNCC1.
What is the InChIKey of 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is UFUGPHNPBZHOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-2-31(23-10-13-27-14-11-23)19-21-6-3-7-22(17-21)25-12-16-29-26(30-25)28-15-9-20-5-4-8-24(32)18-20/h3-8,12,16-18,23,27,32H,2,9-11,13-15,19H2,1H3,(H,28,29,30).
What are the key properties of 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 431.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).