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

C24H27F4N5O2S — CID 91808121

IUPAC4-[4-fluoro-2-(4,4,4-trifluorobutan-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)CC(F)(F)F)c12
InChIInChI=1S/C24H27F4N5O2S/c1-13(11-24(26,27)28)35-18-10-15(25)4-5-17(18)32-21-19-14(2)20(36-23(19)30-12-29-21)22(34)31-16-6-8-33(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyDFYLZQYTPNEEKS-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.43
Rot. Bonds7

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

4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91808121) has the molecular formula C24H27F4N5O2S and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91808121
Molecular FormulaC24H27F4N5O2S
Molecular Weight525.57 g/mol
Exact Mass525.18
IUPAC Name4-[4-fluoro-2-(4,4,4-trifluorobutan-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)CC(F)(F)F)c12
InChIInChI=1S/C24H27F4N5O2S/c1-13(11-24(26,27)28)35-18-10-15(25)4-5-17(18)32-21-19-14(2)20(36-23(19)30-12-29-21)22(34)31-16-6-8-33(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyDFYLZQYTPNEEKS-UHFFFAOYSA-N
XLogP5.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 91808121) is 4-[4-fluoro-2-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-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)CC(F)(F)F)c12.
What is the InChIKey of 4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DFYLZQYTPNEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O2S/c1-13(11-24(26,27)28)35-18-10-15(25)4-5-17(18)32-21-19-14(2)20(36-23(19)30-12-29-21)22(34)31-16-6-8-33(3)9-7-16/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,31,34)(H,29,30,32).
What are the key properties of 4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 5.43, 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-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91808121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).