4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

C26H31FN4O — CID 58199650

IUPAC4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyPQZQLGCFUCXKIB-RTBURBONSA-N
MW434.56 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199650) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199650
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyPQZQLGCFUCXKIB-RTBURBONSA-N
XLogP4.35
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (CID 58199650) is 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@H](C)CN1.
What is the InChIKey of 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is PQZQLGCFUCXKIB-RTBURBONSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 434.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).