(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C15H23FN4O3 — CID 97145068

IUPAC(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCC[C@](CCCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)/t15-/m1/s1
InChIKeyYICHOWUSQCKIIH-OAHLLOKOSA-N
MW326.37 g/mol
LogP1.76
Rot. Bonds7

About (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97145068) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97145068
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCC[C@](CCCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)/t15-/m1/s1
InChIKeyYICHOWUSQCKIIH-OAHLLOKOSA-N
XLogP1.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72872904
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid
CID 72915601
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
1-(5-Fluoro-4-methoxypyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283122
(3S)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120951
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97124686
(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97124687

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97145068) is (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is CNc1nc(N2CCC[C@](CCCOC)(C(=O)O)C2)ncc1F.
What is the InChIKey of (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is YICHOWUSQCKIIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-17-12-11(16)9-18-14(19-12)20-7-3-5-15(10-20,13(21)22)6-4-8-23-2/h9H,3-8,10H2,1-2H3,(H,21,22)(H,17,18,19)/t15-/m1/s1.
What are the key properties of (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97145068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).