[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C21H20FN5O — CID 95836884

IUPAC[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1
InChIInChI=1S/C21H20FN5O/c22-16-7-3-5-14(11-16)17-13-25-21(23)26-19(17)18-8-1-2-10-27(18)20(28)15-6-4-9-24-12-15/h3-7,9,11-13,18H,1-2,8,10H2,(H2,23,25,26)/t18-/m0/s1
InChIKeyAAKVTVRTFBBALA-SFHVURJKSA-N
MW377.42 g/mol
LogP3.63
Rot. Bonds3

About [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone

[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 95836884) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID95836884
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1
InChIInChI=1S/C21H20FN5O/c22-16-7-3-5-14(11-16)17-13-25-21(23)26-19(17)18-8-1-2-10-27(18)20(28)15-6-4-9-24-12-15/h3-7,9,11-13,18H,1-2,8,10H2,(H2,23,25,26)/t18-/m0/s1
InChIKeyAAKVTVRTFBBALA-SFHVURJKSA-N
XLogP3.63
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110253092
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883
[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836745
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95836728
[(2S)-2-[6-(3-fluorophenyl)-3-pyridinyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125002811
2-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
CID 118740239
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 95836884) is [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone is Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2cccnc2)n1.
What is the InChIKey of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is AAKVTVRTFBBALA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-16-7-3-5-14(11-16)17-13-25-21(23)26-19(17)18-8-1-2-10-27(18)20(28)15-6-4-9-24-12-15/h3-7,9,11-13,18H,1-2,8,10H2,(H2,23,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 377.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 95836884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).