(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine

C20H21N5O — CID 155633183

IUPAC(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(c3noc(-c4cncnc4)n3)CCC2)cc1
InChIInChI=1S/C20H21N5O/c1-2-5-14(6-3-1)16-9-17(16)23-12-20(7-4-8-20)19-24-18(26-25-19)15-10-21-13-22-11-15/h1-3,5-6,10-11,13,16-17,23H,4,7-9,12H2/t16?,17-/m0/s1
InChIKeySCTPTBQPMMJLGS-DJNXLDHESA-N
MW347.42 g/mol
LogP3.09
Rot. Bonds6

About (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine

(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine (PubChem CID 155633183) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine
PubChem CID155633183
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(c3noc(-c4cncnc4)n3)CCC2)cc1
InChIInChI=1S/C20H21N5O/c1-2-5-14(6-3-1)16-9-17(16)23-12-20(7-4-8-20)19-24-18(26-25-19)15-10-21-13-22-11-15/h1-3,5-6,10-11,13,16-17,23H,4,7-9,12H2/t16?,17-/m0/s1
InChIKeySCTPTBQPMMJLGS-DJNXLDHESA-N
XLogP3.09
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-[(2R)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 25071954
3-[4-[3-[1-[4-(2-Aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]propanenitrile
CID 137647618
5-[4-[(1S)-1-cyclobutyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
CID 56837376
5-[4-[(1R)-1-cyclopropyl-1-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
CID 56838888
2-[4-[3-[1-cyclopropyl-1-[4-[2-(ethylamino)pyrimidin-5-yl]phenyl]ethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 56840400
5-[4-[1-[5-(1-Methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]pyrimidin-2-amine
CID 56849238
5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
CID 66765152
5-[4-[(2S)-3-methyl-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
CID 66765153
5-[4-[1-[5-[1-(2-Aminoethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
CID 66780354
3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine
CID 66780496
5-[4-[(1R)-1-cyclobutyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
CID 68049848
5-[4-[(1R)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
CID 68049926

Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine?
The IUPAC name of (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine (CID 155633183) is (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine is c1ccc(C2C[C@@H]2NCC2(c3noc(-c4cncnc4)n3)CCC2)cc1.
What is the InChIKey of (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine?
The InChIKey is SCTPTBQPMMJLGS-DJNXLDHESA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-5-14(6-3-1)16-9-17(16)23-12-20(7-4-8-20)19-24-18(26-25-19)15-10-21-13-22-11-15/h1-3,5-6,10-11,13,16-17,23H,4,7-9,12H2/t16?,17-/m0/s1.
What are the key properties of (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine?
(1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine has a molecular weight of 347.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-N-[[1-(5-pyrimidin-5-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 155633183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).