3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

C26H35FN4O4 — CID 122586953

About 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (PubChem CID 122586953) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
• PubChem CID: 122586953
• Molecular Formula: C26H35FN4O4
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.26
• IUPAC Name: 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(Nc2cnc(OCC3CC3)nc2)c1
• InChI: InChI=1S/C26H35FN4O4/c1-3-18(13-24(32)33)19-11-22(27)25(31(4-2)21-7-9-34-10-8-21)23(12-19)30-20-14-28-26(29-15-20)35-16-17-5-6-17/h11-12,14-15,17-18,21,30H,3-10,13,16H2,1-2H3,(H,32,33)
• InChIKey: CBYXCRWFYCMCNK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?

The IUPAC name of 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (CID 122586953) is 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?

The canonical SMILES for 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(Nc2cnc(OCC3CC3)nc2)c1.

What is the InChIKey of 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?

The InChIKey is CBYXCRWFYCMCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-3-18(13-24(32)33)19-11-22(27)25(31(4-2)21-7-9-34-10-8-21)23(12-19)30-20-14-28-26(29-15-20)35-16-17-5-6-17/h11-12,14-15,17-18,21,30H,3-10,13,16H2,1-2H3,(H,32,33).

What are the key properties of 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?

3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(cyclopropylmethoxy)pyrimidin-5-yl]amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122586953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).