(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

C24H32F2N4O2 — CID 93296691

IUPAC(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)C[C@@H]1C)CC(C)(C)C
InChIInChI=1S/C24H32F2N4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-19(25)20(26)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyATIXIYQZRSLFKZ-SJORKVTESA-N
MW446.54 g/mol
LogP5.05
Rot. Bonds6

About (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 93296691) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID93296691
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)C[C@@H]1C)CC(C)(C)C
InChIInChI=1S/C24H32F2N4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-19(25)20(26)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyATIXIYQZRSLFKZ-SJORKVTESA-N
XLogP5.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 93296691) is (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is C[C@H](CC(=O)N1CCN(c2cc(Oc3ccc(F)c(F)c3)ncn2)C[C@@H]1C)CC(C)(C)C.
What is the InChIKey of (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is ATIXIYQZRSLFKZ-SJORKVTESA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-19(25)20(26)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 446.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93296691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).