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

C25H35FN4O2 — CID 98759684

IUPAC(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)[C@@H](C)C2)ncn1
InChIInChI=1S/C25H35FN4O2/c1-17(14-25(4,5)6)11-24(31)30-10-9-29(15-19(30)3)22-13-23(28-16-27-22)32-21-8-7-20(26)12-18(21)2/h7-8,12-13,16-17,19H,9-11,14-15H2,1-6H3/t17-,19-/m0/s1
InChIKeyUQAVYPQPDXIGOU-HKUYNNGSSA-N
MW442.58 g/mol
LogP5.22
Rot. Bonds6

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

(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 98759684) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID98759684
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)[C@@H](C)C2)ncn1
InChIInChI=1S/C25H35FN4O2/c1-17(14-25(4,5)6)11-24(31)30-10-9-29(15-19(30)3)22-13-23(28-16-27-22)32-21-8-7-20(26)12-18(21)2/h7-8,12-13,16-17,19H,9-11,14-15H2,1-6H3/t17-,19-/m0/s1
InChIKeyUQAVYPQPDXIGOU-HKUYNNGSSA-N
XLogP5.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 98759684) is (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)[C@@H](C)C2)ncn1.
What is the InChIKey of (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is UQAVYPQPDXIGOU-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-17(14-25(4,5)6)11-24(31)30-10-9-29(15-19(30)3)22-13-23(28-16-27-22)32-21-8-7-20(26)12-18(21)2/h7-8,12-13,16-17,19H,9-11,14-15H2,1-6H3/t17-,19-/m0/s1.
What are the key properties of (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 442.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 98759684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).