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

C22H21FN6OS — CID 46879631

IUPAC2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIInChI=1S/C22H21FN6OS/c23-16-11-25-22(28-21(16)24)30-12-14-5-7-29(8-6-14)20-10-17(26-13-27-20)19-9-15-3-1-2-4-18(15)31-19/h1-4,9-11,13-14H,5-8,12H2,(H2,24,25,28)
InChIKeyJAKWEFDLDCSRSS-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.16
Rot. Bonds5

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

2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine (PubChem CID 46879631) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine
PubChem CID46879631
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIInChI=1S/C22H21FN6OS/c23-16-11-25-22(28-21(16)24)30-12-14-5-7-29(8-6-14)20-10-17(26-13-27-20)19-9-15-3-1-2-4-18(15)31-19/h1-4,9-11,13-14H,5-8,12H2,(H2,24,25,28)
InChIKeyJAKWEFDLDCSRSS-UHFFFAOYSA-N
XLogP4.16
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.16
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]methoxy]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine (CID 46879631) is 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine is Nc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F.
What is the InChIKey of 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine?
The InChIKey is JAKWEFDLDCSRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c23-16-11-25-22(28-21(16)24)30-12-14-5-7-29(8-6-14)20-10-17(26-13-27-20)19-9-15-3-1-2-4-18(15)31-19/h1-4,9-11,13-14H,5-8,12H2,(H2,24,25,28).
What are the key properties of 2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine?
2-[[1-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-fluoropyrimidin-4-amine has a molecular weight of 436.52 g/mol, XLogP of 4.16, 5 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]methoxy]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 46879631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).