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

C17H26FN5O3 — CID 72935176

IUPAC3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CC[C@H](N3CCOCC3)[C@H](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)/t12-,14+/m1/s1
InChIKeyPBFIZBDVMYRZLQ-OCCSQVGLSA-N
MW367.43 g/mol
LogP1.05
Rot. Bonds6

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

3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72935176) has the molecular formula C17H26FN5O3 and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72935176
Molecular FormulaC17H26FN5O3
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CC[C@H](N3CCOCC3)[C@H](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)/t12-,14+/m1/s1
InChIKeyPBFIZBDVMYRZLQ-OCCSQVGLSA-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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Related Compounds

3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72912945
3-[(3R*,4S*)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72918609
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 168452670
N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
(2R)-2-cyclopropyl-4-[(2R,4S,6S)-4-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-6-methylpiperidin-2-yl]-3-methylbutanamide
CID 174086966
(4aS*,8aR*)-6-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56885920
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
3-[(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72905804
3-[(3R*,4S*)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72907730
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid
CID 72915601
6-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 76423766

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72935176) is 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is CNc1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)ncc1F.
What is the InChIKey of 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is PBFIZBDVMYRZLQ-OCCSQVGLSA-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)/t12-,14+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-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-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).