2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

C84H93Cl3N18O15 — CID 158724368

IUPAC2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@@H]2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)n1
InChIInChI=1S/3C28H31ClN6O5/c3*1-16-19-7-6-17(26-21(29)13-30-28(34-26)31-18-8-10-40-11-9-18)12-20(19)27(38)35(16)14-24(37)32-23(15-36)22-4-3-5-25(33-22)39-2/h3*3-7,12-13,16,18,23,36H,8-11,14-15H2,1-2H3,(H,32,37)(H,30,31,34)/t16?,23-;16-,23+;16-,23-/m101/s1
InChIKeyIKHPMAUWBHUGDU-WEWRXDHLSA-N
MW1701.14 g/mol
LogP9.47
Rot. Bonds27

About 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (PubChem CID 158724368) has the molecular formula C84H93Cl3N18O15 and a molecular weight of 1701.14 g/mol. Its IUPAC name is 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
PubChem CID158724368
Molecular FormulaC84H93Cl3N18O15
Molecular Weight1701.14 g/mol
Exact Mass1698.61
IUPAC Name2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@@H]2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)n1
InChIInChI=1S/3C28H31ClN6O5/c3*1-16-19-7-6-17(26-21(29)13-30-28(34-26)31-18-8-10-40-11-9-18)12-20(19)27(38)35(16)14-24(37)32-23(15-36)22-4-3-5-25(33-22)39-2/h3*3-7,12-13,16,18,23,36H,8-11,14-15H2,1-2H3,(H,32,37)(H,30,31,34)/t16?,23-;16-,23+;16-,23-/m101/s1
InChIKeyIKHPMAUWBHUGDU-WEWRXDHLSA-N
XLogP9.47
TPSA416.40 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001701.14
LogP ≤ 59.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
CID 129053149
US10457669, Example 992
CID 129053409
US10457669, Example 675
CID 129052985
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053157
(2R)-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]propanamide
CID 129053546
US10457669, Example 668
CID 129053544
US10457669, Example 1106
CID 129077458
US10457669, Example 339
CID 129077828
US10457669, Example 849
CID 129077913
US10457669, Example 958
CID 129078421
US10457669, Example 1035
CID 137478587
US10457669, Example 1090
CID 137478789

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (CID 158724368) is 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3C2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@@H]2C)n1.COc1cccc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)n1.
What is the InChIKey of 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The InChIKey is IKHPMAUWBHUGDU-WEWRXDHLSA-N. The full InChI is InChI=1S/3C28H31ClN6O5/c3*1-16-19-7-6-17(26-21(29)13-30-28(34-26)31-18-8-10-40-11-9-18)12-20(19)27(38)35(16)14-24(37)32-23(15-36)22-4-3-5-25(33-22)39-2/h3*3-7,12-13,16,18,23,36H,8-11,14-15H2,1-2H3,(H,32,37)(H,30,31,34)/t16?,23-;16-,23+;16-,23-/m101/s1.
What are the key properties of 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide has a molecular weight of 1701.14 g/mol, XLogP of 9.47, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 158724368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).