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

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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).