[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C21H20FN7O3S — CID 31210336

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)c(=O)c2c1C
InChIInChI=1S/C21H20FN7O3S/c1-11-12(2)33-18-17(11)19(31)29(10-24-18)8-7-16(30)32-9-15-26-20(23)28-21(27-15)25-14-5-3-13(22)4-6-14/h3-6,10H,7-9H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyVOARVUDZLCOMRF-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.86
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 31210336) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID31210336
Molecular FormulaC21H20FN7O3S
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)c(=O)c2c1C
InChIInChI=1S/C21H20FN7O3S/c1-11-12(2)33-18-17(11)19(31)29(10-24-18)8-7-16(30)32-9-15-26-20(23)28-21(27-15)25-14-5-3-13(22)4-6-14/h3-6,10H,7-9H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyVOARVUDZLCOMRF-UHFFFAOYSA-N
XLogP2.86
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate with MolForge

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55510774
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 46513646
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55533182
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 18164977
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 86884808
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 31210336) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn(CCC(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)c(=O)c2c1C.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is VOARVUDZLCOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-11-12(2)33-18-17(11)19(31)29(10-24-18)8-7-16(30)32-9-15-26-20(23)28-21(27-15)25-14-5-3-13(22)4-6-14/h3-6,10H,7-9H2,1-2H3,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 469.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 31210336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).