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

C25H20N6OS — CID 164615267

IUPAC4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCc3ccccc32)n1
InChIInChI=1S/C25H20N6OS/c1-30(25-26-13-10-22(29-25)31-14-11-17-4-2-3-5-21(17)31)18-6-8-19(9-7-18)32-24-23-20(12-15-33-23)27-16-28-24/h2-10,12-13,15-16H,11,14H2,1H3
InChIKeyZNWHBTJTHQNAEG-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.74
Rot. Bonds5

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

4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (PubChem CID 164615267) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
PubChem CID164615267
Molecular FormulaC25H20N6OS
Molecular Weight452.54 g/mol
Exact Mass452.14
IUPAC Name4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine
SMILESCN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCc3ccccc32)n1
InChIInChI=1S/C25H20N6OS/c1-30(25-26-13-10-22(29-25)31-14-11-17-4-2-3-5-21(17)31)18-6-8-19(9-7-18)32-24-23-20(12-15-33-23)27-16-28-24/h2-10,12-13,15-16H,11,14H2,1H3
InChIKeyZNWHBTJTHQNAEG-UHFFFAOYSA-N
XLogP5.74
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine (CID 164615267) is 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is CN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCc3ccccc32)n1.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
The InChIKey is ZNWHBTJTHQNAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-30(25-26-13-10-22(29-25)31-14-11-17-4-2-3-5-21(17)31)18-6-8-19(9-7-18)32-24-23-20(12-15-33-23)27-16-28-24/h2-10,12-13,15-16H,11,14H2,1H3.
What are the key properties of 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine?
4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine has a molecular weight of 452.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-N-methyl-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 164615267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).