N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride

C22H31ClN8O — CID 153348617

IUPACN-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride
SMILESC/N=C(\Cl)N=C(N)c1ccc(-c2cnc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)c1
InChIInChI=1S/C22H31ClN8O/c1-21(2)10-14(11-22(3,4)30-21)31(6)20-26-12-16(28-29-20)15-8-7-13(9-17(15)32)18(24)27-19(23)25-5/h7-9,12,14,30,32H,10-11H2,1-6H3,(H2,24,25,27)
InChIKeySJJWQJDPANUMQW-UHFFFAOYSA-N
MW459.00 g/mol
LogP2.92
Rot. Bonds4

About N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride

N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride (PubChem CID 153348617) has the molecular formula C22H31ClN8O and a molecular weight of 459.00 g/mol. Its IUPAC name is N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride
PubChem CID153348617
Molecular FormulaC22H31ClN8O
Molecular Weight459.00 g/mol
Exact Mass458.23
IUPAC NameN-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride
SMILESC/N=C(\Cl)N=C(N)c1ccc(-c2cnc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)c1
InChIInChI=1S/C22H31ClN8O/c1-21(2)10-14(11-22(3,4)30-21)31(6)20-26-12-16(28-29-20)15-8-7-13(9-17(15)32)18(24)27-19(23)25-5/h7-9,12,14,30,32H,10-11H2,1-6H3,(H2,24,25,27)
InChIKeySJJWQJDPANUMQW-UHFFFAOYSA-N
XLogP2.92
TPSA124.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethane;5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 153348732
5-(5-fluoropyrimidin-2-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536558
5-(6-methoxy-1,2,4-triazin-3-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536902
2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(tetrazolo[1,5-a]pyridin-7-yl)phenol
CID 139537100
5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 155772539
5-(2-chloropyrimidin-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536924
3-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]-1H-pyridazin-6-one;hydrochloride
CID 139536490
5-[6-amino-5-[amino(methyl)amino]-2-pyridinyl]-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 153348816
1-[1-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]pyrazol-4-yl]ethanone
CID 139536426
6-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]quinolin-7-ol;hydrobromide
CID 139536481
2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenol
CID 139536580
5-(2,3-dihydro-1,3-benzoxazol-6-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 155772524

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride (CID 153348617) is N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride is C/N=C(\Cl)N=C(N)c1ccc(-c2cnc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)c1.
What is the InChIKey of N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride?
The InChIKey is SJJWQJDPANUMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8O/c1-21(2)10-14(11-22(3,4)30-21)31(6)20-26-12-16(28-29-20)15-8-7-13(9-17(15)32)18(24)27-19(23)25-5/h7-9,12,14,30,32H,10-11H2,1-6H3,(H2,24,25,27).
What are the key properties of N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride?
N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride has a molecular weight of 459.00 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]methylidene]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 153348617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).