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

C25H31N5O — CID 58603468

IUPAC3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC1NCCN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)C1C
InChIInChI=1S/C25H31N5O/c1-18-19(2)30(14-13-26-18)17-21-6-3-7-22(15-21)24-10-12-28-25(29-24)27-11-9-20-5-4-8-23(31)16-20/h3-8,10,12,15-16,18-19,26,31H,9,11,13-14,17H2,1-2H3,(H,27,28,29)
InChIKeyNOMCMTJNAMJQSB-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.69
Rot. Bonds7

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

3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603468) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603468
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC1NCCN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)C1C
InChIInChI=1S/C25H31N5O/c1-18-19(2)30(14-13-26-18)17-21-6-3-7-22(15-21)24-10-12-28-25(29-24)27-11-9-20-5-4-8-23(31)16-20/h3-8,10,12,15-16,18-19,26,31H,9,11,13-14,17H2,1-2H3,(H,27,28,29)
InChIKeyNOMCMTJNAMJQSB-UHFFFAOYSA-N
XLogP3.69
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292885
2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603584
4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
CID 59341063
3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078408
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078412
3-[2-(pyrimidin-2-ylamino)ethyl]phenol
CID 133291508
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 58603492

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603468) is 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC1NCCN(Cc2cccc(-c3ccnc(NCCc4cccc(O)c4)n3)c2)C1C.
What is the InChIKey of 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is NOMCMTJNAMJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-19(2)30(14-13-26-18)17-21-6-3-7-22(15-21)24-10-12-28-25(29-24)27-11-9-20-5-4-8-23(31)16-20/h3-8,10,12,15-16,18-19,26,31H,9,11,13-14,17H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 417.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).