5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C23H22F2N4O4S — CID 135333587

IUPAC5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)c(F)c4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22F2N4O4S/c1-4-33-16-10-17(34-22(16)23(30)31)14-9-18(28-11-27-14)26-7-8-29-12(2)20(25)19-15(32-3)6-5-13(24)21(19)29/h5-6,9-11H,4,7-8H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyMOOPDTLRVZPSMO-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.96
Rot. Bonds9

About 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135333587) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135333587
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)c(F)c4c(OC)ccc(F)c43)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22F2N4O4S/c1-4-33-16-10-17(34-22(16)23(30)31)14-9-18(28-11-27-14)26-7-8-29-12(2)20(25)19-15(32-3)6-5-13(24)21(19)29/h5-6,9-11H,4,7-8H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyMOOPDTLRVZPSMO-UHFFFAOYSA-N
XLogP4.96
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid with MolForge

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Related Compounds

US11839613, Example 362
CID 135382109
US11839613, Example 367
CID 135382225
US11839613, Example 69
CID 135381322
US11839613, Example 16
CID 135381473
US11839613, Example 13
CID 135382103
US11839613, Example 86
CID 149959578
US11839613, Example 98
CID 150731461
US11839613, Example 43
CID 151528312
US11839613, Example 94
CID 152409215
US11839613, Example 46
CID 135380093
US11839613, Example 5
CID 135380186
US11839613, Example 14
CID 135380310

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135333587) is 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C)c(F)c4c(OC)ccc(F)c43)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is MOOPDTLRVZPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-4-33-16-10-17(34-22(16)23(30)31)14-9-18(28-11-27-14)26-7-8-29-12(2)20(25)19-15(32-3)6-5-13(24)21(19)29/h5-6,9-11H,4,7-8H2,1-3H3,(H,30,31)(H,26,27,28).
What are the key properties of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135333587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).