3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C26H27N3O4S — CID 135380413

IUPAC3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(C)C)ncn2)sc1C(=O)O
InChIInChI=1S/C26H27N3O4S/c1-4-32-22-14-23(34-25(22)26(30)31)20-13-24(29-15-28-20)27-10-9-19-11-17-7-5-6-8-18(17)12-21(19)33-16(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyMDKTVSWFYZEBSP-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.90
Rot. Bonds10

About 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135380413) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135380413
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(C)C)ncn2)sc1C(=O)O
InChIInChI=1S/C26H27N3O4S/c1-4-32-22-14-23(34-25(22)26(30)31)20-13-24(29-15-28-20)27-10-9-19-11-17-7-5-6-8-18(17)12-21(19)33-16(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyMDKTVSWFYZEBSP-UHFFFAOYSA-N
XLogP5.90
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135380413) is 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(C)C)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is MDKTVSWFYZEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-32-22-14-23(34-25(22)26(30)31)20-13-24(29-15-28-20)27-10-9-19-11-17-7-5-6-8-18(17)12-21(19)33-16(2)3/h5-8,11-16H,4,9-10H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 477.59 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135380413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).