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

C26H22N6OS — CID 164625289

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3sccc23)cc1)c1nccc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C26H22N6OS/c1-31(20-6-8-21(9-7-20)33-24-22-12-15-34-25(22)29-17-28-24)26-27-13-10-23(30-26)32-14-11-18-4-2-3-5-19(18)16-32/h2-10,12-13,15,17H,11,14,16H2,1H3
InChIKeyUENWZLORCDDLHX-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.60
Rot. Bonds5

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164625289) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164625289
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3sccc23)cc1)c1nccc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C26H22N6OS/c1-31(20-6-8-21(9-7-20)33-24-22-12-15-34-25(22)29-17-28-24)26-27-13-10-23(30-26)32-14-11-18-4-2-3-5-19(18)16-32/h2-10,12-13,15,17H,11,14,16H2,1H3
InChIKeyUENWZLORCDDLHX-UHFFFAOYSA-N
XLogP5.60
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164625289) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is CN(c1ccc(Oc2ncnc3sccc23)cc1)c1nccc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is UENWZLORCDDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-31(20-6-8-21(9-7-20)33-24-22-12-15-34-25(22)29-17-28-24)26-27-13-10-23(30-26)32-14-11-18-4-2-3-5-19(18)16-32/h2-10,12-13,15,17H,11,14,16H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 466.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164625289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).