4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide

C26H35FN4O2S — CID 91456067

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCC(C)CCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C26H35FN4O2S/c1-6-9-17(4)10-7-8-13-28-25(32)23-18(5)22-24(29-15-30-26(22)34-23)31-20-12-11-19(27)14-21(20)33-16(2)3/h11-12,14-17H,6-10,13H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyDPGKUDPYHOPAME-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.01
Rot. Bonds12

About 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91456067) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91456067
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCC(C)CCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C26H35FN4O2S/c1-6-9-17(4)10-7-8-13-28-25(32)23-18(5)22-24(29-15-30-26(22)34-23)31-20-12-11-19(27)14-21(20)33-16(2)3/h11-12,14-17H,6-10,13H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyDPGKUDPYHOPAME-UHFFFAOYSA-N
XLogP7.01
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(2-fluoropropoxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808120
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
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
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373706
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
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-(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
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 91456067) is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCCC(C)CCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DPGKUDPYHOPAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c1-6-9-17(4)10-7-8-13-28-25(32)23-18(5)22-24(29-15-30-26(22)34-23)31-20-12-11-19(27)14-21(20)33-16(2)3/h11-12,14-17H,6-10,13H2,1-5H3,(H,28,32)(H,29,30,31).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).