[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone

C21H19FN4O — CID 95814883

IUPAC[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19FN4O/c22-16-9-4-8-15(12-16)17-13-24-21(23)25-19(17)18-10-5-11-26(18)20(27)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H2,23,24,25)/t18-/m0/s1
InChIKeyFRFYMMYVECHYRK-SFHVURJKSA-N
MW362.41 g/mol
LogP3.84
Rot. Bonds3

About [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone

[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 95814883) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID95814883
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccccc2)n1
InChIInChI=1S/C21H19FN4O/c22-16-9-4-8-15(12-16)17-13-24-21(23)25-19(17)18-10-5-11-26(18)20(27)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H2,23,24,25)/t18-/m0/s1
InChIKeyFRFYMMYVECHYRK-SFHVURJKSA-N
XLogP3.84
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110253092
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95836884
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95836728
[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836745
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
4-[2-amino-4-(1-benzoylpiperidin-2-yl)pyrimidin-5-yl]benzamide
CID 110266760
4-[2-amino-4-[(2R)-1-benzoylpiperidin-2-yl]pyrimidin-5-yl]benzamide
CID 95836742

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone (CID 95814883) is [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone is Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccccc2)n1.
What is the InChIKey of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is FRFYMMYVECHYRK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-16-9-4-8-15(12-16)17-13-24-21(23)25-19(17)18-10-5-11-26(18)20(27)14-6-2-1-3-7-14/h1-4,6-9,12-13,18H,5,10-11H2,(H2,23,24,25)/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone?
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 362.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 95814883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).