4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine

C21H20N6OS — CID 164615278

IUPAC4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIInChI=1S/C21H20N6OS/c1-2-11-27(12-3-1)18-8-10-22-21(26-18)25-15-4-6-16(7-5-15)28-19-17-9-13-29-20(17)24-14-23-19/h4-10,13-14H,1-3,11-12H2,(H,22,25,26)
InChIKeyROZMRQIGLFGPCJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.01
Rot. Bonds5

About 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine

4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164615278) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164615278
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIInChI=1S/C21H20N6OS/c1-2-11-27(12-3-1)18-8-10-22-21(26-18)25-15-4-6-16(7-5-15)28-19-17-9-13-29-20(17)24-14-23-19/h4-10,13-14H,1-3,11-12H2,(H,22,25,26)
InChIKeyROZMRQIGLFGPCJ-UHFFFAOYSA-N
XLogP5.01
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164615278) is 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is c1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1.
What is the InChIKey of 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is ROZMRQIGLFGPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-2-11-27(12-3-1)18-8-10-22-21(26-18)25-15-4-6-16(7-5-15)28-19-17-9-13-29-20(17)24-14-23-19/h4-10,13-14H,1-3,11-12H2,(H,22,25,26).
What are the key properties of 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 404.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164615278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).