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

C18H21N5O — CID 168973458

IUPAC5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(O)c1
InChIInChI=1S/C18H21N5O/c1-4-13-7-8-15(16(24)10-13)17-12(2)19-18(22-21-17)20-14-6-5-9-23(3)11-14/h1,7-8,10,14,24H,5-6,9,11H2,2-3H3,(H,19,20,22)/t14-/m1/s1
InChIKeyBVZNLTKBNNCPPP-CQSZACIVSA-N
MW323.40 g/mol
LogP2.04
Rot. Bonds3

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

5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 168973458) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
PubChem CID168973458
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(O)c1
InChIInChI=1S/C18H21N5O/c1-4-13-7-8-15(16(24)10-13)17-12(2)19-18(22-21-17)20-14-6-5-9-23(3)11-14/h1,7-8,10,14,24H,5-6,9,11H2,2-3H3,(H,19,20,22)/t14-/m1/s1
InChIKeyBVZNLTKBNNCPPP-CQSZACIVSA-N
XLogP2.04
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethynyl-2-[3-[[(3R)-1-methylpiperidin-3-yl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]phenol
CID 176742573
5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 170022767
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
CID 170027429
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 177304697
6-(5-ethynyl-2-pyridinyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 176742559
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 171545191
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (CID 168973458) is 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is BVZNLTKBNNCPPP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N5O/c1-4-13-7-8-15(16(24)10-13)17-12(2)19-18(22-21-17)20-14-6-5-9-23(3)11-14/h1,7-8,10,14,24H,5-6,9,11H2,2-3H3,(H,19,20,22)/t14-/m1/s1.
What are the key properties of 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 323.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 168973458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).