4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H24F3N5O2S — CID 53375083

IUPAC4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12
InChIInChI=1S/C21H24F3N5O2S/c1-12-17-19(28-15-5-4-13(24)8-16(15)31-14(9-22)10-23)26-11-27-21(17)32-18(12)20(30)25-6-7-29(2)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyKYCNWPBVMKMXQE-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.86
Rot. Bonds10

About 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53375083) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID53375083
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12
InChIInChI=1S/C21H24F3N5O2S/c1-12-17-19(28-15-5-4-13(24)8-16(15)31-14(9-22)10-23)26-11-27-21(17)32-18(12)20(30)25-6-7-29(2)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,25,30)(H,26,27,28)
InChIKeyKYCNWPBVMKMXQE-UHFFFAOYSA-N
XLogP3.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 53375083) is 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12.
What is the InChIKey of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KYCNWPBVMKMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-12-17-19(28-15-5-4-13(24)8-16(15)31-14(9-22)10-23)26-11-27-21(17)32-18(12)20(30)25-6-7-29(2)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,25,30)(H,26,27,28).
What are the key properties of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53375083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).