2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

C27H26ClFN8O4 — CID 137478677

IUPAC2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc(F)cc(C(CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)c1
InChIInChI=1S/C27H26ClFN8O4/c1-14-19-5-4-15(25-21(28)10-30-27(34-25)33-23-11-31-36(2)35-23)8-20(19)26(40)37(14)12-24(39)32-22(13-38)16-6-17(29)9-18(7-16)41-3/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22?/m1/s1
InChIKeyWXSPUHNLEWKCMW-HNNQXCQYSA-N
MW581.01 g/mol
LogP3.18
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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 137478677) has the molecular formula C27H26ClFN8O4 and a molecular weight of 581.01 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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
PubChem CID137478677
Molecular FormulaC27H26ClFN8O4
Molecular Weight581.01 g/mol
Exact Mass580.17
IUPAC Name2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc(F)cc(C(CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)c1
InChIInChI=1S/C27H26ClFN8O4/c1-14-19-5-4-15(25-21(28)10-30-27(34-25)33-23-11-31-36(2)35-23)8-20(19)26(40)37(14)12-24(39)32-22(13-38)16-6-17(29)9-18(7-16)41-3/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22?/m1/s1
InChIKeyWXSPUHNLEWKCMW-HNNQXCQYSA-N
XLogP3.18
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.01
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 137478677) is 2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is COc1cc(F)cc(C(CO)NC(=O)CN2C(=O)c3cc(-c4nc(Nc5cnn(C)n5)ncc4Cl)ccc3[C@H]2C)c1.
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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is WXSPUHNLEWKCMW-HNNQXCQYSA-N. The full InChI is InChI=1S/C27H26ClFN8O4/c1-14-19-5-4-15(25-21(28)10-30-27(34-25)33-23-11-31-36(2)35-23)8-20(19)26(40)37(14)12-24(39)32-22(13-38)16-6-17(29)9-18(7-16)41-3/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22?/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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
2-[(1R)-5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 581.01 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 137478677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).