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

C25H26ClN5O4 — CID 129077285

IUPAC2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NCCO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C25H26ClN5O4/c1-15(16-4-3-5-19(10-16)35-2)29-22(33)14-31-13-18-7-6-17(11-20(18)24(31)34)23-21(26)12-28-25(30-23)27-8-9-32/h3-7,10-12,15,32H,8-9,13-14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1
InChIKeyVVFRUOIMQNTKSQ-OAHLLOKOSA-N
MW495.97 g/mol
LogP3.04
Rot. Bonds9

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

2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 129077285) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID129077285
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NCCO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C25H26ClN5O4/c1-15(16-4-3-5-19(10-16)35-2)29-22(33)14-31-13-18-7-6-17(11-20(18)24(31)34)23-21(26)12-28-25(30-23)27-8-9-32/h3-7,10-12,15,32H,8-9,13-14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1
InChIKeyVVFRUOIMQNTKSQ-OAHLLOKOSA-N
XLogP3.04
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129078344
2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 137478451
2-[5-[5-chloro-2-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 137478533
2-[5-[5-chloro-2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077282
2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide
CID 149285058
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053246
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide
CID 129078239
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
CID 129078103
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxybutyl]acetamide
CID 129078238
2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 129078382
2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 175633522
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide
CID 129077784

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (CID 129077285) is 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NCCO)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is VVFRUOIMQNTKSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-15(16-4-3-5-19(10-16)35-2)29-22(33)14-31-13-18-7-6-17(11-20(18)24(31)34)23-21(26)12-28-25(30-23)27-8-9-32/h3-7,10-12,15,32H,8-9,13-14H2,1-2H3,(H,29,33)(H,27,28,30)/t15-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 495.97 g/mol, XLogP of 3.04, 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-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129077285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).