1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

C23H23FN4O — CID 95806485

IUPAC1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C23H23FN4O/c24-19-10-4-8-17(13-19)20-14-26-23(25)27-22(20)18-9-5-11-28(15-18)21(29)12-16-6-2-1-3-7-16/h1-4,6-8,10,13-14,18H,5,9,11-12,15H2,(H2,25,26,27)/t18-/m1/s1
InChIKeyTZJYCNCCVIQKHC-GOSISDBHSA-N
MW390.46 g/mol
LogP3.81
Rot. Bonds4

About 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 95806485) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID95806485
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C23H23FN4O/c24-19-10-4-8-17(13-19)20-14-26-23(25)27-22(20)18-9-5-11-28(15-18)21(29)12-16-6-2-1-3-7-16/h1-4,6-8,10,13-14,18H,5,9,11-12,15H2,(H2,25,26,27)/t18-/m1/s1
InChIKeyTZJYCNCCVIQKHC-GOSISDBHSA-N
XLogP3.81
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568
5-(3-fluorophenyl)-4-[1-(2-phenylethyl)piperidin-3-yl]pyrimidin-2-amine
CID 110248785
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110248860
5-(3-fluorophenyl)-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 110248800
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809769
3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806633
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883
1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 92617650
1-[3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266563
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (CID 95806485) is 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is TZJYCNCCVIQKHC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23FN4O/c24-19-10-4-8-17(13-19)20-14-26-23(25)27-22(20)18-9-5-11-28(15-18)21(29)12-16-6-2-1-3-7-16/h1-4,6-8,10,13-14,18H,5,9,11-12,15H2,(H2,25,26,27)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 390.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 95806485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).