4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H25FN6O2S — CID 46182389

IUPAC4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(CCN)CC3)c12
InChIInChI=1S/C21H25FN6O2S/c1-12-17-20(25-11-26-21(17)31-18(12)19(24)29)27-15-3-2-13(22)10-16(15)30-14-4-7-28(8-5-14)9-6-23/h2-3,10-11,14H,4-9,23H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyJDOFBBCPABFKDX-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.78
Rot. Bonds7

About 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182389) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46182389
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(CCN)CC3)c12
InChIInChI=1S/C21H25FN6O2S/c1-12-17-20(25-11-26-21(17)31-18(12)19(24)29)27-15-3-2-13(22)10-16(15)30-14-4-7-28(8-5-14)9-6-23/h2-3,10-11,14H,4-9,23H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyJDOFBBCPABFKDX-UHFFFAOYSA-N
XLogP2.78
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46182389) is 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(CCN)CC3)c12.
What is the InChIKey of 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JDOFBBCPABFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-12-17-20(25-11-26-21(17)31-18(12)19(24)29)27-15-3-2-13(22)10-16(15)30-14-4-7-28(8-5-14)9-6-23/h2-3,10-11,14H,4-9,23H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).