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

C23H22F2N4O — CID 95815204

IUPAC1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)n1
InChIInChI=1S/C23H22F2N4O/c24-17-9-6-15(7-10-17)8-11-21(30)29-12-2-5-20(29)22-19(14-27-23(26)28-22)16-3-1-4-18(25)13-16/h1,3-4,6-7,9-10,13-14,20H,2,5,8,11-12H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyJISWECUJUTXIFD-FQEVSTJZSA-N
MW408.45 g/mol
LogP4.30
Rot. Bonds5

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

1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 95815204) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID95815204
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESNc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)n1
InChIInChI=1S/C23H22F2N4O/c24-17-9-6-15(7-10-17)8-11-21(30)29-12-2-5-20(29)22-19(14-27-23(26)28-22)16-3-1-4-18(25)13-16/h1,3-4,6-7,9-10,13-14,20H,2,5,8,11-12H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyJISWECUJUTXIFD-FQEVSTJZSA-N
XLogP4.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
1-[2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110267007
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836986
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 95815204) is 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is JISWECUJUTXIFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-17-9-6-15(7-10-17)8-11-21(30)29-12-2-5-20(29)22-19(14-27-23(26)28-22)16-3-1-4-18(25)13-16/h1,3-4,6-7,9-10,13-14,20H,2,5,8,11-12H2,(H2,26,27,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 408.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 95815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).