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

C25H20N6OS — CID 164628533

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1ccc2c(c1)CCN(c1ccnc(Nc3ccc(Oc4ncnc5ccsc45)cc3)n1)C2
InChIInChI=1S/C25H20N6OS/c1-2-4-18-15-31(13-10-17(18)3-1)22-9-12-26-25(30-22)29-19-5-7-20(8-6-19)32-24-23-21(11-14-33-23)27-16-28-24/h1-9,11-12,14,16H,10,13,15H2,(H,26,29,30)
InChIKeyKZNAVPLYLXTLHY-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.58
Rot. Bonds5

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164628533) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164628533
Molecular FormulaC25H20N6OS
Molecular Weight452.54 g/mol
Exact Mass452.14
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESc1ccc2c(c1)CCN(c1ccnc(Nc3ccc(Oc4ncnc5ccsc45)cc3)n1)C2
InChIInChI=1S/C25H20N6OS/c1-2-4-18-15-31(13-10-17(18)3-1)22-9-12-26-25(30-22)29-19-5-7-20(8-6-19)32-24-23-21(11-14-33-23)27-16-28-24/h1-9,11-12,14,16H,10,13,15H2,(H,26,29,30)
InChIKeyKZNAVPLYLXTLHY-UHFFFAOYSA-N
XLogP5.58
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
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-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164628533) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is c1ccc2c(c1)CCN(c1ccnc(Nc3ccc(Oc4ncnc5ccsc45)cc3)n1)C2.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is KZNAVPLYLXTLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-2-4-18-15-31(13-10-17(18)3-1)22-9-12-26-25(30-22)29-19-5-7-20(8-6-19)32-24-23-21(11-14-33-23)27-16-28-24/h1-9,11-12,14,16H,10,13,15H2,(H,26,29,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 452.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 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-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164628533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).