5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

C22H22BrN5O2 — CID 171776596

IUPAC5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C22H22BrN5O2/c1-22(2)16-10-14(8-9-15(16)20(30)28-22)25-21-24-11-17(23)19(27-21)26-18(12-29)13-6-4-3-5-7-13/h3-11,18,29H,12H2,1-2H3,(H,28,30)(H2,24,25,26,27)/t18-/m1/s1
InChIKeyKADJZFSUQXAWHG-GOSISDBHSA-N
MW468.36 g/mol
LogP4.11
Rot. Bonds6

About 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 171776596) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
PubChem CID171776596
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C22H22BrN5O2/c1-22(2)16-10-14(8-9-15(16)20(30)28-22)25-21-24-11-17(23)19(27-21)26-18(12-29)13-6-4-3-5-7-13/h3-11,18,29H,12H2,1-2H3,(H,28,30)(H2,24,25,26,27)/t18-/m1/s1
InChIKeyKADJZFSUQXAWHG-GOSISDBHSA-N
XLogP4.11
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (CID 171776596) is 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one is CC1(C)NC(=O)c2ccc(Nc3ncc(Br)c(N[C@H](CO)c4ccccc4)n3)cc21.
What is the InChIKey of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is KADJZFSUQXAWHG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-22(2)16-10-14(8-9-15(16)20(30)28-22)25-21-24-11-17(23)19(27-21)26-18(12-29)13-6-4-3-5-7-13/h3-11,18,29H,12H2,1-2H3,(H,28,30)(H2,24,25,26,27)/t18-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?
5-[[5-bromo-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 468.36 g/mol, XLogP of 4.11, 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]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 171776596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).