4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H27F2N5O2S — CID 91618226

IUPAC4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12
InChIInChI=1S/C23H27F2N5O2S/c1-13(11-24)32-18-10-15(25)4-5-17(18)29-21-19-14(2)20(33-23(19)27-12-26-21)22(31)28-16-6-8-30(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyMSTGHQNKKCBXMZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.44
Rot. Bonds7

About 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91618226) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91618226
Molecular FormulaC23H27F2N5O2S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12
InChIInChI=1S/C23H27F2N5O2S/c1-13(11-24)32-18-10-15(25)4-5-17(18)29-21-19-14(2)20(33-23(19)27-12-26-21)22(31)28-16-6-8-30(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyMSTGHQNKKCBXMZ-UHFFFAOYSA-N
XLogP4.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 91618226) is 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12.
What is the InChIKey of 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MSTGHQNKKCBXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-13(11-24)32-18-10-15(25)4-5-17(18)29-21-19-14(2)20(33-23(19)27-12-26-21)22(31)28-16-6-8-30(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,28,31)(H,26,27,29).
What are the key properties of 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91618226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).