4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C24H28FN5O3S — CID 58421528

IUPAC4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C24H28FN5O3S/c1-14-20-23(27-13-28-24(20)34-21(14)22(26)31)29-18-7-2-15(25)12-19(18)33-17-5-3-16(4-6-17)30-8-10-32-11-9-30/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyMFPKXZFQXCWCER-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.00
Rot. Bonds6

About 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58421528) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58421528
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(N4CCOCC4)CC3)c12
InChIInChI=1S/C24H28FN5O3S/c1-14-20-23(27-13-28-24(20)34-21(14)22(26)31)29-18-7-2-15(25)12-19(18)33-17-5-3-16(4-6-17)30-8-10-32-11-9-30/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyMFPKXZFQXCWCER-UHFFFAOYSA-N
XLogP4.00
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58421528) is 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCC(N4CCOCC4)CC3)c12.
What is the InChIKey of 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MFPKXZFQXCWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-14-20-23(27-13-28-24(20)34-21(14)22(26)31)29-18-7-2-15(25)12-19(18)33-17-5-3-16(4-6-17)30-8-10-32-11-9-30/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58421528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).