5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one

C24H24BrN5O2 — CID 171776580

IUPAC5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one
SMILESO=C1NC2(CCCC2)c2cc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H24BrN5O2/c25-19-13-26-23(29-21(19)28-20(14-31)15-6-2-1-3-7-15)27-16-8-9-17-18(12-16)24(30-22(17)32)10-4-5-11-24/h1-3,6-9,12-13,20,31H,4-5,10-11,14H2,(H,30,32)(H2,26,27,28,29)/t20-/m1/s1
InChIKeySYVNFFFPBDMUOP-HXUWFJFHSA-N
MW494.39 g/mol
LogP4.64
Rot. Bonds6

About 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one

5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one (PubChem CID 171776580) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one
PubChem CID171776580
Molecular FormulaC24H24BrN5O2
Molecular Weight494.39 g/mol
Exact Mass493.11
IUPAC Name5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one
SMILESO=C1NC2(CCCC2)c2cc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)ccc21
InChIInChI=1S/C24H24BrN5O2/c25-19-13-26-23(29-21(19)28-20(14-31)15-6-2-1-3-7-15)27-16-8-9-17-18(12-16)24(30-22(17)32)10-4-5-11-24/h1-3,6-9,12-13,20,31H,4-5,10-11,14H2,(H,30,32)(H2,26,27,28,29)/t20-/m1/s1
InChIKeySYVNFFFPBDMUOP-HXUWFJFHSA-N
XLogP4.64
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one with MolForge

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Related Compounds

5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 171776596
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 175561298
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 142587289
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167516697
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
CID 162671574

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one?
The IUPAC name of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one (CID 171776580) is 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one.
What is the SMILES notation for 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one?
The canonical SMILES for 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one is O=C1NC2(CCCC2)c2cc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)ccc21.
What is the InChIKey of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one?
The InChIKey is SYVNFFFPBDMUOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c25-19-13-26-23(29-21(19)28-20(14-31)15-6-2-1-3-7-15)27-16-8-9-17-18(12-16)24(30-22(17)32)10-4-5-11-24/h1-3,6-9,12-13,20,31H,4-5,10-11,14H2,(H,30,32)(H2,26,27,28,29)/t20-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one?
5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one has a molecular weight of 494.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]spiro[2H-isoindole-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 171776580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).