4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C27H36N6O — CID 58603654

IUPAC4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H36N6O/c1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22/h3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31)
InChIKeyDJPZSCXQQMDWAM-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.23
Rot. Bonds11

About 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603654) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603654
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H36N6O/c1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22/h3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31)
InChIKeyDJPZSCXQQMDWAM-UHFFFAOYSA-N
XLogP3.23
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
CID 58603430
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine
CID 59341037
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885
2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603601
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
CID 157229130
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 67045057

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603654) is 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is DJPZSCXQQMDWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-2-32(18-19-33-16-14-28-15-17-33)21-23-4-3-5-24(20-23)26-11-13-30-27(31-26)29-12-10-22-6-8-25(34)9-7-22/h3-9,11,13,20,28,34H,2,10,12,14-19,21H2,1H3,(H,29,30,31).
What are the key properties of 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 460.63 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).