3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid

C24H29N7O2 — CID 134510737

About 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid

3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 134510737) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 134510737
• Molecular Formula: C24H29N7O2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1cnc(N2CCC2)nc1)n1nccc1CCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C24H29N7O2/c32-22(33)14-21(18-15-26-24(27-16-18)30-12-3-13-30)31-20(9-11-28-31)6-1-5-19-8-7-17-4-2-10-25-23(17)29-19/h7-9,11,15-16,21H,1-6,10,12-14H2,(H,25,29)(H,32,33)
• InChIKey: CMIVZAUSOHNSFO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (CID 134510737) is 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is O=C(O)CC(c1cnc(N2CCC2)nc1)n1nccc1CCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The InChIKey is CMIVZAUSOHNSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c32-22(33)14-21(18-15-26-24(27-16-18)30-12-3-13-30)31-20(9-11-28-31)6-1-5-19-8-7-17-4-2-10-25-23(17)29-19/h7-9,11,15-16,21H,1-6,10,12-14H2,(H,25,29)(H,32,33).

What are the key properties of 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azetidin-1-yl)pyrimidin-5-yl]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 134510737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).