[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

C22H26FN5O3 — CID 98250928

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESNc1nc(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H26FN5O3/c23-15-1-3-16(4-2-15)25-20-27-17(26-19(24)28-20)11-31-18(29)10-21-6-13-5-14(7-21)9-22(30,8-13)12-21/h1-4,13-14,30H,5-12H2,(H3,24,25,26,27,28)/t13-,14-,21?,22?/m1/s1
InChIKeyIJILMVHPYQQZEY-CFYSCFQDSA-N
MW427.48 g/mol
LogP3.10
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 98250928) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID98250928
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESNc1nc(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H26FN5O3/c23-15-1-3-16(4-2-15)25-20-27-17(26-19(24)28-20)11-31-18(29)10-21-6-13-5-14(7-21)9-22(30,8-13)12-21/h1-4,13-14,30H,5-12H2,(H3,24,25,26,27,28)/t13-,14-,21?,22?/m1/s1
InChIKeyIJILMVHPYQQZEY-CFYSCFQDSA-N
XLogP3.10
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449566
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 47013914
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 27263523
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-quinolin-2-ylpropanoate
CID 27275070
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909640
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 27028187
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 9473466
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (CID 98250928) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is Nc1nc(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is IJILMVHPYQQZEY-CFYSCFQDSA-N. The full InChI is InChI=1S/C22H26FN5O3/c23-15-1-3-16(4-2-15)25-20-27-17(26-19(24)28-20)11-31-18(29)10-21-6-13-5-14(7-21)9-22(30,8-13)12-21/h1-4,13-14,30H,5-12H2,(H3,24,25,26,27,28)/t13-,14-,21?,22?/m1/s1.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 427.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 98250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).