3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C17H26FN5O3 — CID 156605654

IUPAC3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CCC(N3CCOCC3)C(CCC(=O)O)C2)ncc1F
InChIInChI=1S/C17H26FN5O3/c1-19-16-13(18)10-20-17(21-16)23-5-4-14(22-6-8-26-9-7-22)12(11-23)2-3-15(24)25/h10,12,14H,2-9,11H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyPBFIZBDVMYRZLQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.05
Rot. Bonds6

About 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 156605654) has the molecular formula C17H26FN5O3 and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID156605654
Molecular FormulaC17H26FN5O3
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CCC(N3CCOCC3)C(CCC(=O)O)C2)ncc1F
InChIInChI=1S/C17H26FN5O3/c1-19-16-13(18)10-20-17(21-16)23-5-4-14(22-6-8-26-9-7-22)12(11-23)2-3-15(24)25/h10,12,14H,2-9,11H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyPBFIZBDVMYRZLQ-UHFFFAOYSA-N
XLogP1.05
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 156605654) is 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is CNc1nc(N2CCC(N3CCOCC3)C(CCC(=O)O)C2)ncc1F.
What is the InChIKey of 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is PBFIZBDVMYRZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5O3/c1-19-16-13(18)10-20-17(21-16)23-5-4-14(22-6-8-26-9-7-22)12(11-23)2-3-15(24)25/h10,12,14H,2-9,11H2,1H3,(H,24,25)(H,19,20,21).
What are the key properties of 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 367.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 156605654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).