2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide

C26H27ClFN5O4 — CID 129077717

IUPAC2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(F)c([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H27ClFN5O4/c1-14(13-34)30-26-29-10-21(27)24(32-26)16-4-5-17-11-33(25(36)20(17)8-16)12-23(35)31-15(2)19-9-18(37-3)6-7-22(19)28/h4-10,14-15,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t14-,15+/m0/s1
InChIKeyGHUBZUBARPIYRI-LSDHHAIUSA-N
MW527.98 g/mol
LogP3.57
Rot. Bonds9

About 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide

2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide (PubChem CID 129077717) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
PubChem CID129077717
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(F)c([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H27ClFN5O4/c1-14(13-34)30-26-29-10-21(27)24(32-26)16-4-5-17-11-33(25(36)20(17)8-16)12-23(35)31-15(2)19-9-18(37-3)6-7-22(19)28/h4-10,14-15,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t14-,15+/m0/s1
InChIKeyGHUBZUBARPIYRI-LSDHHAIUSA-N
XLogP3.57
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide (CID 129077717) is 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide is COc1ccc(F)c([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide?
The InChIKey is GHUBZUBARPIYRI-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-14(13-34)30-26-29-10-21(27)24(32-26)16-4-5-17-11-33(25(36)20(17)8-16)12-23(35)31-15(2)19-9-18(37-3)6-7-22(19)28/h4-10,14-15,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t14-,15+/m0/s1.
What are the key properties of 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide has a molecular weight of 527.98 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129077717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).