(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C19H22FN7O2 — CID 9451386

IUPAC(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(Cc1nc(N)nc(Nc3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C19H22FN7O2/c1-11-4-2-3-9-19(11)15(28)27(18(29)26-19)10-14-23-16(21)25-17(24-14)22-13-7-5-12(20)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)(H3,21,22,23,24,25)/t11-,19-/m0/s1
InChIKeyHBTRSGVSWDRQMW-WLRWDXFRSA-N
MW399.43 g/mol
LogP2.34
Rot. Bonds4

About (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9451386) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9451386
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@]12NC(=O)N(Cc1nc(N)nc(Nc3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C19H22FN7O2/c1-11-4-2-3-9-19(11)15(28)27(18(29)26-19)10-14-23-16(21)25-17(24-14)22-13-7-5-12(20)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)(H3,21,22,23,24,25)/t11-,19-/m0/s1
InChIKeyHBTRSGVSWDRQMW-WLRWDXFRSA-N
XLogP2.34
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

(5R,6R)-3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 27068137
(5R)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 40799359
(5R,6R)-3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94139700
(5S,6R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680984
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
6-[(2,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 167847537
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
(4S)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41208236
6-[[cyclohexyl(methyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78820252
(5S)-1,3-bis[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 99665915
(5R)-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
CID 41105232
N-ethyl-N-(4-fluorophenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51196058

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9451386) is (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@]12NC(=O)N(Cc1nc(N)nc(Nc3ccc(F)cc3)n1)C2=O.
What is the InChIKey of (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is HBTRSGVSWDRQMW-WLRWDXFRSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-11-4-2-3-9-19(11)15(28)27(18(29)26-19)10-14-23-16(21)25-17(24-14)22-13-7-5-12(20)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,26,29)(H3,21,22,23,24,25)/t11-,19-/m0/s1.
What are the key properties of (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 399.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9451386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).