4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C25H25FN6O2S — CID 46182444

IUPAC4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(Cc4ccncc4)CC3)c12
InChIInChI=1S/C25H25FN6O2S/c1-15-21-24(29-14-30-25(21)35-22(15)23(27)33)31-19-3-2-17(26)12-20(19)34-18-6-10-32(11-7-18)13-16-4-8-28-9-5-16/h2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,27,33)(H,29,30,31)
InChIKeyUOTDGEPJTCDNLO-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.42
Rot. Bonds7

About 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182444) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46182444
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(Cc4ccncc4)CC3)c12
InChIInChI=1S/C25H25FN6O2S/c1-15-21-24(29-14-30-25(21)35-22(15)23(27)33)31-19-3-2-17(26)12-20(19)34-18-6-10-32(11-7-18)13-16-4-8-28-9-5-16/h2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,27,33)(H,29,30,31)
InChIKeyUOTDGEPJTCDNLO-UHFFFAOYSA-N
XLogP4.42
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.42
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-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46182444) is 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(Cc4ccncc4)CC3)c12.
What is the InChIKey of 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UOTDGEPJTCDNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-15-21-24(29-14-30-25(21)35-22(15)23(27)33)31-19-3-2-17(26)12-20(19)34-18-6-10-32(11-7-18)13-16-4-8-28-9-5-16/h2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,27,33)(H,29,30,31).
What are the key properties of 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).