2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol

C23H28FN7O2 — CID 139537169

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30)/t16-,20-/m0/s1
InChIKeyOLCSMVQGEFCNJY-JXFKEZNVSA-N
MW453.52 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 139537169) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID139537169
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1
InChIInChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30)/t16-,20-/m0/s1
InChIKeyOLCSMVQGEFCNJY-JXFKEZNVSA-N
XLogP3.38
TPSA117.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol with MolForge

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Related Compounds

2-(2,5-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536646
US11208399, Example 43
CID 155284538
TLR7 agonist 17
CID 146328722
N-[(3-methoxyphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 46742342
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
Pyrido[4',3':4,5]imidazo[1,2-b]pyridazine, 9-[2-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-2-(6-methoxy-3-pyridinyl)-
CID 122538422
6-(3-Methoxyphenyl)-4-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 71462197
(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 146328525
(3R)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 146328735
7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813302
6-(4-Cyclobutyl-2-fluoro-3-(pyrimidin-2-yloxy)phenyl)pyridazin-3-amine
CID 90310693
US10308652, Example 17
CID 122538424

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol (CID 139537169) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is OLCSMVQGEFCNJY-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30)/t16-,20-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 453.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 139537169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).