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

C26H26ClN9O4 — CID 129077411

IUPAC2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide
SMILESCOc1cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)ccn1
InChIInChI=1S/C26H26ClN9O4/c1-14-17-5-4-16(24-19(27)10-29-26(33-24)32-21-11-30-35(2)34-21)8-18(17)25(39)36(14)12-22(38)31-20(13-37)15-6-7-28-23(9-15)40-3/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/t14-,20-/m1/s1
InChIKeySQJLDTFGDIWBIS-JLTOFOAXSA-N
MW564.01 g/mol
LogP2.44
Rot. Bonds9

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

2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide (PubChem CID 129077411) has the molecular formula C26H26ClN9O4 and a molecular weight of 564.01 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide
PubChem CID129077411
Molecular FormulaC26H26ClN9O4
Molecular Weight564.01 g/mol
Exact Mass563.18
IUPAC Name2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide
SMILESCOc1cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)ccn1
InChIInChI=1S/C26H26ClN9O4/c1-14-17-5-4-16(24-19(27)10-29-26(33-24)32-21-11-30-35(2)34-21)8-18(17)25(39)36(14)12-22(38)31-20(13-37)15-6-7-28-23(9-15)40-3/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/t14-,20-/m1/s1
InChIKeySQJLDTFGDIWBIS-JLTOFOAXSA-N
XLogP2.44
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.01
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide (CID 129077411) is 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide is COc1cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)ccn1.
What is the InChIKey of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide?
The InChIKey is SQJLDTFGDIWBIS-JLTOFOAXSA-N. The full InChI is InChI=1S/C26H26ClN9O4/c1-14-17-5-4-16(24-19(27)10-29-26(33-24)32-21-11-30-35(2)34-21)8-18(17)25(39)36(14)12-22(38)31-20(13-37)15-6-7-28-23(9-15)40-3/h4-11,14,20,37H,12-13H2,1-3H3,(H,31,38)(H,29,32,33,34)/t14-,20-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide?
2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide has a molecular weight of 564.01 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 129077411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).