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

C22H22N6OS — CID 164611016

IUPACN-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCCCC2)n1
InChIInChI=1S/C22H22N6OS/c1-27(22-23-11-9-19(26-22)28-12-3-2-4-13-28)16-5-7-17(8-6-16)29-21-20-18(10-14-30-20)24-15-25-21/h5-11,14-15H,2-4,12-13H2,1H3
InChIKeyPPZRNBZIMUOOEQ-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.03
Rot. Bonds5

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

N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164611016) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164611016
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCCCC2)n1
InChIInChI=1S/C22H22N6OS/c1-27(22-23-11-9-19(26-22)28-12-3-2-4-13-28)16-5-7-17(8-6-16)29-21-20-18(10-14-30-20)24-15-25-21/h5-11,14-15H,2-4,12-13H2,1H3
InChIKeyPPZRNBZIMUOOEQ-UHFFFAOYSA-N
XLogP5.03
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164611016) is N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is CN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCCCC2)n1.
What is the InChIKey of N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is PPZRNBZIMUOOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27(22-23-11-9-19(26-22)28-12-3-2-4-13-28)16-5-7-17(8-6-16)29-21-20-18(10-14-30-20)24-15-25-21/h5-11,14-15H,2-4,12-13H2,1H3.
What are the key properties of N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 418.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-piperidin-1-yl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164611016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).