4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C25H29FN4O — CID 58199733

IUPAC4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F
InChIInChI=1S/C25H29FN4O/c1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyRNHXFCLURDBPTI-SFHVURJKSA-N
MW420.53 g/mol
LogP3.96
Rot. Bonds7

About 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199733) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199733
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F
InChIInChI=1S/C25H29FN4O/c1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyRNHXFCLURDBPTI-SFHVURJKSA-N
XLogP3.96
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199733) is 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F.
What is the InChIKey of 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is RNHXFCLURDBPTI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 420.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).