(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

C17H19FN4O2 — CID 95551628

IUPAC(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1cc(N2CCC[C@@](Cc3ccccc3F)(C(=O)O)C2)ncn1
InChIInChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)9-17(16(23)24)6-3-7-22(10-17)15-8-14(19)20-11-21-15/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,23,24)(H2,19,20,21)/t17-/m0/s1
InChIKeySGFDZUGCAZECNG-KRWDZBQOSA-N
MW330.36 g/mol
LogP2.11
Rot. Bonds4

About (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 95551628) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID95551628
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1cc(N2CCC[C@@](Cc3ccccc3F)(C(=O)O)C2)ncn1
InChIInChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)9-17(16(23)24)6-3-7-22(10-17)15-8-14(19)20-11-21-15/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,23,24)(H2,19,20,21)/t17-/m0/s1
InChIKeySGFDZUGCAZECNG-KRWDZBQOSA-N
XLogP2.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 95551628) is (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is Nc1cc(N2CCC[C@@](Cc3ccccc3F)(C(=O)O)C2)ncn1.
What is the InChIKey of (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SGFDZUGCAZECNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)9-17(16(23)24)6-3-7-22(10-17)15-8-14(19)20-11-21-15/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,23,24)(H2,19,20,21)/t17-/m0/s1.
What are the key properties of (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 95551628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).