3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

C17H22FN5O2 — CID 171349659

IUPAC3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCOc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-10-16(15-13(18)7-12(25-3)8-14(15)24)21-22-17(19-10)20-11-5-4-6-23(2)9-11/h7-8,11,24H,4-6,9H2,1-3H3,(H,19,20,22)/t11-/m1/s1
InChIKeyXQTQJSQNAMDVJL-LLVKDONJSA-N
MW347.39 g/mol
LogP2.21
Rot. Bonds4

About 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 171349659) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
PubChem CID171349659
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCOc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-10-16(15-13(18)7-12(25-3)8-14(15)24)21-22-17(19-10)20-11-5-4-6-23(2)9-11/h7-8,11,24H,4-6,9H2,1-3H3,(H,19,20,22)/t11-/m1/s1
InChIKeyXQTQJSQNAMDVJL-LLVKDONJSA-N
XLogP2.21
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (CID 171349659) is 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is COc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1.
What is the InChIKey of 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is XQTQJSQNAMDVJL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10-16(15-13(18)7-12(25-3)8-14(15)24)21-22-17(19-10)20-11-5-4-6-23(2)9-11/h7-8,11,24H,4-6,9H2,1-3H3,(H,19,20,22)/t11-/m1/s1.
What are the key properties of 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 347.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 171349659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).