3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid

C23H24ClN5O3 — CID 155514586

IUPAC3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)20(12-21(30)31)28-19-13-26-23(27-14-19)32-10-8-18-7-6-15-4-2-9-25-22(15)29-18/h1,3,5-7,11,13-14,20,28H,2,4,8-10,12H2,(H,25,29)(H,30,31)
InChIKeyNFSLNVNJHHPJBE-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.13
Rot. Bonds9

About 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid

3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid (PubChem CID 155514586) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid
PubChem CID155514586
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)20(12-21(30)31)28-19-13-26-23(27-14-19)32-10-8-18-7-6-15-4-2-9-25-22(15)29-18/h1,3,5-7,11,13-14,20,28H,2,4,8-10,12H2,(H,25,29)(H,30,31)
InChIKeyNFSLNVNJHHPJBE-UHFFFAOYSA-N
XLogP4.13
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid (CID 155514586) is 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid is O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid?
The InChIKey is NFSLNVNJHHPJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c24-17-5-1-3-16(11-17)20(12-21(30)31)28-19-13-26-23(27-14-19)32-10-8-18-7-6-15-4-2-9-25-22(15)29-18/h1,3,5-7,11,13-14,20,28H,2,4,8-10,12H2,(H,25,29)(H,30,31).
What are the key properties of 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid?
3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid has a molecular weight of 453.93 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrimidin-5-yl]amino]propanoic acid is sourced from PubChem (CID 155514586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).