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

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

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Related Compounds

5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]-6-(Thiophen-3-Yl)pyrimidine-2,4-Diamine
CID 124220259
5-Benzo[b]thiophen-2-yl-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423533
(3-{(3r)-1-[4-(1-Benzothiophen-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-2-Methyl-1h-Pyrrolo[2,3-B]pyridin-1-Yl)acetonitrile
CID 51000424
2-(1-(6-(Benzo[b]thiophen-2-yl)pyrimidin-4-yl)piperidin-4-yloxy)-5-fluoropyrimidin-4-amine
CID 25026288
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-thiophen-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381653
6-(6-Morpholin-4-ylpyridin-3-ylethynyl)-5-thiophen-2-ylpyrimidin-4-ylamine
CID 44423531
4-(1-(2-(benzo[b]thiophen-3-yl)ethyl)piperidin-3-yl)-N-cyclopropylpyrimidin-2-amine
CID 44591280
2-(2-(1-(6-(Benzo[b]thiophen-2-yl)pyrimidin-4-yl)piperidin-4-yl)ethoxy)-5-fluoropyrimidin-4-amine
CID 46879632
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54581253
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582260

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).