6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

C23H28FN7O2 — CID 139536836

IUPAC6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cc1=O
InChIInChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)30-22)27-21-25-11-17(28-29-21)14-7-6-13(8-18(14)32)15-9-19(33)31(5)12-26-15/h6-9,11-12,16,20,30,32H,10H2,1-5H3,(H,25,27,29)/t16-,20-/m0/s1
InChIKeyIHEFZZHEXLRIEV-JXFKEZNVSA-N
MW453.52 g/mol
LogP2.67
Rot. Bonds4

About 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 139536836) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID139536836
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cc1=O
InChIInChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)30-22)27-21-25-11-17(28-29-21)14-7-6-13(8-18(14)32)15-9-19(33)31(5)12-26-15/h6-9,11-12,16,20,30,32H,10H2,1-5H3,(H,25,27,29)/t16-,20-/m0/s1
InChIKeyIHEFZZHEXLRIEV-JXFKEZNVSA-N
XLogP2.67
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 139536836) is 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is Cn1cnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)cc1=O.
What is the InChIKey of 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is IHEFZZHEXLRIEV-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)30-22)27-21-25-11-17(28-29-21)14-7-6-13(8-18(14)32)15-9-19(33)31(5)12-26-15/h6-9,11-12,16,20,30,32H,10H2,1-5H3,(H,25,27,29)/t16-,20-/m0/s1.
What are the key properties of 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 453.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 139536836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).