2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C21H19FN6OS — CID 25026288

IUPAC2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIInChI=1S/C21H19FN6OS/c22-15-11-24-21(27-20(15)23)29-14-5-7-28(8-6-14)19-10-16(25-12-26-19)18-9-13-3-1-2-4-17(13)30-18/h1-4,9-12,14H,5-8H2,(H2,23,24,27)
InChIKeyGYKYTDOMNQHWOH-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.92
Rot. Bonds4

About 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 25026288) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID25026288
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIInChI=1S/C21H19FN6OS/c22-15-11-24-21(27-20(15)23)29-14-5-7-28(8-6-14)19-10-16(25-12-26-19)18-9-13-3-1-2-4-17(13)30-18/h1-4,9-12,14H,5-8H2,(H2,23,24,27)
InChIKeyGYKYTDOMNQHWOH-UHFFFAOYSA-N
XLogP3.92
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 25026288) is 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is Nc1nc(OC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F.
What is the InChIKey of 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is GYKYTDOMNQHWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-15-11-24-21(27-20(15)23)29-14-5-7-28(8-6-14)19-10-16(25-12-26-19)18-9-13-3-1-2-4-17(13)30-18/h1-4,9-12,14H,5-8H2,(H2,23,24,27).
What are the key properties of 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 422.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 25026288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).