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

C28H37N5O — CID 58199726

IUPAC3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C28H37N5O/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3
InChIKeyVSECZNQEHXYCQO-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.75
Rot. Bonds11

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

3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199726) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199726
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C28H37N5O/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3
InChIKeyVSECZNQEHXYCQO-UHFFFAOYSA-N
XLogP3.75
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
CID 58199588
CID 58199588
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
CID 58199582
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199726) is 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is VSECZNQEHXYCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3.
What are the key properties of 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 459.64 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).