3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C24H26FN5O — CID 143078408

IUPAC3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC1CN=CCN1Cc1ccc(F)c(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C24H26FN5O/c1-17-15-26-11-12-30(17)16-19-5-6-22(25)21(14-19)23-8-10-28-24(29-23)27-9-7-18-3-2-4-20(31)13-18/h2-6,8,10-11,13-14,17,31H,7,9,12,15-16H2,1H3,(H,27,28,29)
InChIKeyQKMZYYOBKDLTSJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.92
Rot. Bonds7

About 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 143078408) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID143078408
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCC1CN=CCN1Cc1ccc(F)c(-c2ccnc(NCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C24H26FN5O/c1-17-15-26-11-12-30(17)16-19-5-6-22(25)21(14-19)23-8-10-28-24(29-23)27-9-7-18-3-2-4-20(31)13-18/h2-6,8,10-11,13-14,17,31H,7,9,12,15-16H2,1H3,(H,27,28,29)
InChIKeyQKMZYYOBKDLTSJ-UHFFFAOYSA-N
XLogP3.92
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 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) is 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CC1CN=CCN1Cc1ccc(F)c(-c2ccnc(NCCc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is QKMZYYOBKDLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-17-15-26-11-12-30(17)16-19-5-6-22(25)21(14-19)23-8-10-28-24(29-23)27-9-7-18-3-2-4-20(31)13-18/h2-6,8,10-11,13-14,17,31H,7,9,12,15-16H2,1H3,(H,27,28,29).
What are the key properties of 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 419.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 143078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).