4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H25FN6O4S — CID 58413233

IUPAC4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12
InChIInChI=1S/C21H25FN6O4S/c1-11-16-18(26-10-27-21(16)33-17(11)20(31)25-7-8-29)28-14-4-3-13(22)9-15(14)32-12(2)19(30)24-6-5-23/h3-4,9-10,12,29H,5-8,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)
InChIKeyUAZMNJBWBCVJDG-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.45
Rot. Bonds10

About 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413233) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413233
Molecular FormulaC21H25FN6O4S
Molecular Weight476.53 g/mol
Exact Mass476.16
IUPAC Name4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12
InChIInChI=1S/C21H25FN6O4S/c1-11-16-18(26-10-27-21(16)33-17(11)20(31)25-7-8-29)28-14-4-3-13(22)9-15(14)32-12(2)19(30)24-6-5-23/h3-4,9-10,12,29H,5-8,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)
InChIKeyUAZMNJBWBCVJDG-UHFFFAOYSA-N
XLogP1.45
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67393685
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(2-fluoropropoxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808120
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
4-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413374
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91456067
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate
CID 58413323
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373706
4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58413372
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373805
4-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808099
N-(4-aminobutyl)-4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid;4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 157079161

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413233) is 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12.
What is the InChIKey of 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UAZMNJBWBCVJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c1-11-16-18(26-10-27-21(16)33-17(11)20(31)25-7-8-29)28-14-4-3-13(22)9-15(14)32-12(2)19(30)24-6-5-23/h3-4,9-10,12,29H,5-8,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28).
What are the key properties of 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).