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

C14H21FN4O3 — CID 97124686

IUPAC(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C14H21FN4O3/c1-16-11-10(15)8-17-13(18-11)19-6-3-4-14(9-19,12(20)21)5-7-22-2/h8H,3-7,9H2,1-2H3,(H,20,21)(H,16,17,18)/t14-/m0/s1
InChIKeyBGXDFQCZCARYPM-AWEZNQCLSA-N
MW312.35 g/mol
LogP1.37
Rot. Bonds6

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

(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97124686) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97124686
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCNc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1F
InChIInChI=1S/C14H21FN4O3/c1-16-11-10(15)8-17-13(18-11)19-6-3-4-14(9-19,12(20)21)5-7-22-2/h8H,3-7,9H2,1-2H3,(H,20,21)(H,16,17,18)/t14-/m0/s1
InChIKeyBGXDFQCZCARYPM-AWEZNQCLSA-N
XLogP1.37
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
[1-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72916904
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
Ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate
CID 89143418
5-(4-Amino-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 155277278
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
8-[4-(Dimethylamino)-5-fluoro-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72853950
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
(3R)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97115901
(3S)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97115902

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97124686) is (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is CNc1nc(N2CCC[C@@](CCOC)(C(=O)O)C2)ncc1F.
What is the InChIKey of (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is BGXDFQCZCARYPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-16-11-10(15)8-17-13(18-11)19-6-3-4-14(9-19,12(20)21)5-7-22-2/h8H,3-7,9H2,1-2H3,(H,20,21)(H,16,17,18)/t14-/m0/s1.
What are the key properties of (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97124686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).