2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid

C26H28FN3O5 — CID 151717374

IUPAC2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
SMILESCCCc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H28FN3O5/c1-3-4-16-11-18(6-5-17(16)12-24(31)32)20-13-23(30-15-29-20)28-8-7-19-21(33-2)14-22-26(25(19)27)35-10-9-34-22/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyRHVNZHGAMTWCOY-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.30
Rot. Bonds10

About 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid

2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (PubChem CID 151717374) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
PubChem CID151717374
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
SMILESCCCc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H28FN3O5/c1-3-4-16-11-18(6-5-17(16)12-24(31)32)20-13-23(30-15-29-20)28-8-7-19-21(33-2)14-22-26(25(19)27)35-10-9-34-22/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyRHVNZHGAMTWCOY-UHFFFAOYSA-N
XLogP4.30
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (CID 151717374) is 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is CCCc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The InChIKey is RHVNZHGAMTWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-3-4-16-11-18(6-5-17(16)12-24(31)32)20-13-23(30-15-29-20)28-8-7-19-21(33-2)14-22-26(25(19)27)35-10-9-34-22/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is sourced from PubChem (CID 151717374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).