methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C21H29FN6O3 — CID 11441847

IUPACmethyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCC2CCCO2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C21H29FN6O3/c1-13(2)10-17(18(29)30-3)25-21-27-19(23-12-16-8-5-9-31-16)26-20(28-21)24-15-7-4-6-14(22)11-15/h4,6-7,11,13,16-17H,5,8-10,12H2,1-3H3,(H3,23,24,25,26,27,28)/t16?,17-/m0/s1
InChIKeySVQLGZTYXSCGKY-DJNXLDHESA-N
MW432.50 g/mol
LogP3.34
Rot. Bonds10

About methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11441847) has the molecular formula C21H29FN6O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11441847
Molecular FormulaC21H29FN6O3
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCC2CCCO2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C21H29FN6O3/c1-13(2)10-17(18(29)30-3)25-21-27-19(23-12-16-8-5-9-31-16)26-20(28-21)24-15-7-4-6-14(22)11-15/h4,6-7,11,13,16-17H,5,8-10,12H2,1-3H3,(H3,23,24,25,26,27,28)/t16?,17-/m0/s1
InChIKeySVQLGZTYXSCGKY-DJNXLDHESA-N
XLogP3.34
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11374156
methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 72753469
N-(3-fluorophenyl)-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343844
4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148526
N-(3-fluorophenyl)-5-(oxolan-2-ylmethylamino)pyridine-3-carboxamide
CID 109229052
methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate
CID 115527064
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
2-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-N-(oxolan-2-ylmethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 22459705
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine;hydrochloride
CID 2951909
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649
(2S)-2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 27978276

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11441847) is methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(NCC2CCCO2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is SVQLGZTYXSCGKY-DJNXLDHESA-N. The full InChI is InChI=1S/C21H29FN6O3/c1-13(2)10-17(18(29)30-3)25-21-27-19(23-12-16-8-5-9-31-16)26-20(28-21)24-15-7-4-6-14(22)11-15/h4,6-7,11,13,16-17H,5,8-10,12H2,1-3H3,(H3,23,24,25,26,27,28)/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 432.50 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11441847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).