(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone

C19H21FN4O — CID 95847413

IUPAC(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCN2C(=O)c2ccc(F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C19H21FN4O/c1-13-21-16(12-18(22-13)23-9-2-3-10-23)17-8-11-24(17)19(25)14-4-6-15(20)7-5-14/h4-7,12,17H,2-3,8-11H2,1H3/t17-/m0/s1
InChIKeyKWLCQWKBPRSPFO-KRWDZBQOSA-N
MW340.40 g/mol
LogP3.11
Rot. Bonds3

About (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone

(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone (PubChem CID 95847413) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
PubChem CID95847413
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCN2C(=O)c2ccc(F)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C19H21FN4O/c1-13-21-16(12-18(22-13)23-9-2-3-10-23)17-8-11-24(17)19(25)14-4-6-15(20)7-5-14/h4-7,12,17H,2-3,8-11H2,1H3/t17-/m0/s1
InChIKeyKWLCQWKBPRSPFO-KRWDZBQOSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[(2R)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
CID 95847414
1-[2-(2-methyl-6-thiomorpholin-4-ylpyrimidin-4-yl)azetidin-1-yl]ethanone
CID 110271802
[(2S)-2-(4-amino-2-methylpyrido[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95837261
[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 124978558
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
1-[(2S)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
CID 95847455
(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95870156
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 134410774
(4-fluorophenyl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 22586683
(4-fluorophenyl)-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731701

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone (CID 95847413) is (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone is Cc1nc([C@@H]2CCN2C(=O)c2ccc(F)cc2)cc(N2CCCC2)n1.
What is the InChIKey of (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone?
The InChIKey is KWLCQWKBPRSPFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-13-21-16(12-18(22-13)23-9-2-3-10-23)17-8-11-24(17)19(25)14-4-6-15(20)7-5-14/h4-7,12,17H,2-3,8-11H2,1H3/t17-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone?
(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone has a molecular weight of 340.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 95847413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).