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

C17H22FN5O — CID 171342624

IUPAC3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
InChIInChI=1S/C17H22FN5O/c1-10-7-13(18)15(14(24)8-10)16-11(2)19-17(22-21-16)20-12-5-4-6-23(3)9-12/h7-8,12,24H,4-6,9H2,1-3H3,(H,19,20,22)/t12-/m1/s1
InChIKeyKBZSRIUXXKIICS-GFCCVEGCSA-N
MW331.40 g/mol
LogP2.51
Rot. Bonds3

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

3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 171342624) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
PubChem CID171342624
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
InChIInChI=1S/C17H22FN5O/c1-10-7-13(18)15(14(24)8-10)16-11(2)19-17(22-21-16)20-12-5-4-6-23(3)9-12/h7-8,12,24H,4-6,9H2,1-3H3,(H,19,20,22)/t12-/m1/s1
InChIKeyKBZSRIUXXKIICS-GFCCVEGCSA-N
XLogP2.51
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (CID 171342624) is 3-fluoro-5-methyl-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-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is Cc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1.
What is the InChIKey of 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is KBZSRIUXXKIICS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-10-7-13(18)15(14(24)8-10)16-11(2)19-17(22-21-16)20-12-5-4-6-23(3)9-12/h7-8,12,24H,4-6,9H2,1-3H3,(H,19,20,22)/t12-/m1/s1.
What are the key properties of 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 331.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 171342624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).