3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C22H23FN4O4S — CID 135381095

IUPAC3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3F)OCCN4C)ncn2)sc1C(=O)O
InChIInChI=1S/C22H23FN4O4S/c1-3-30-18-11-19(32-21(18)22(28)29)15-10-20(26-12-25-15)24-5-4-13-8-16-17(9-14(13)23)31-7-6-27(16)2/h8-12H,3-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyAGNFMNCZDDITDA-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.92
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381095) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381095
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3F)OCCN4C)ncn2)sc1C(=O)O
InChIInChI=1S/C22H23FN4O4S/c1-3-30-18-11-19(32-21(18)22(28)29)15-10-20(26-12-25-15)24-5-4-13-8-16-17(9-14(13)23)31-7-6-27(16)2/h8-12H,3-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyAGNFMNCZDDITDA-UHFFFAOYSA-N
XLogP3.92
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381095) is 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3F)OCCN4C)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is AGNFMNCZDDITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-3-30-18-11-19(32-21(18)22(28)29)15-10-20(26-12-25-15)24-5-4-13-8-16-17(9-14(13)23)31-7-6-27(16)2/h8-12H,3-7H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).