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

C28H30ClN5O5 — CID 137478533

IUPAC2-[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
SMILESCOc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H]5CCCOC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H30ClN5O5/c1-38-21-6-2-4-17(10-21)24(15-35)32-25(36)14-34-13-19-8-7-18(11-22(19)27(34)37)26-23(29)12-30-28(33-26)31-20-5-3-9-39-16-20/h2,4,6-8,10-12,20,24,35H,3,5,9,13-16H2,1H3,(H,32,36)(H,30,31,33)/t20-,24?/m1/s1
InChIKeyFSLCUAHYMBHTHG-CGHJUBPDSA-N
MW552.03 g/mol
LogP3.20
Rot. Bonds9

About 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

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 (PubChem CID 137478533) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137478533
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name2-[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
SMILESCOc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H]5CCCOC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H30ClN5O5/c1-38-21-6-2-4-17(10-21)24(15-35)32-25(36)14-34-13-19-8-7-18(11-22(19)27(34)37)26-23(29)12-30-28(33-26)31-20-5-3-9-39-16-20/h2,4,6-8,10-12,20,24,35H,3,5,9,13-16H2,1H3,(H,32,36)(H,30,31,33)/t20-,24?/m1/s1
InChIKeyFSLCUAHYMBHTHG-CGHJUBPDSA-N
XLogP3.20
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(N[C@@H]5CCCOC5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is FSLCUAHYMBHTHG-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-38-21-6-2-4-17(10-21)24(15-35)32-25(36)14-34-13-19-8-7-18(11-22(19)27(34)37)26-23(29)12-30-28(33-26)31-20-5-3-9-39-16-20/h2,4,6-8,10-12,20,24,35H,3,5,9,13-16H2,1H3,(H,32,36)(H,30,31,33)/t20-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 552.03 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137478533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).