2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

C26H27ClFN5O4 — CID 129053380

IUPAC2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H27ClFN5O4/c1-14(2)30-26-29-10-20(27)24(32-26)16-8-18-19(21(28)9-16)11-33(25(18)36)12-23(35)31-22(13-34)15-5-4-6-17(7-15)37-3/h4-10,14,22,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t22-/m1/s1
InChIKeyICSRTKOJYFAWBW-JOCHJYFZSA-N
MW527.98 g/mol
LogP3.57
Rot. Bonds9

About 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 129053380) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID129053380
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H27ClFN5O4/c1-14(2)30-26-29-10-20(27)24(32-26)16-8-18-19(21(28)9-16)11-33(25(18)36)12-23(35)31-22(13-34)15-5-4-6-17(7-15)37-3/h4-10,14,22,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t22-/m1/s1
InChIKeyICSRTKOJYFAWBW-JOCHJYFZSA-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-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (CID 129053380) is 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is ICSRTKOJYFAWBW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-14(2)30-26-29-10-20(27)24(32-26)16-8-18-19(21(28)9-16)11-33(25(18)36)12-23(35)31-22(13-34)15-5-4-6-17(7-15)37-3/h4-10,14,22,34H,11-13H2,1-3H3,(H,31,35)(H,29,30,32)/t22-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-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-(propan-2-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129053380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).