2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide

C26H27ClFN5O3 — CID 129078065

IUPAC2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide
SMILESCCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1
InChIInChI=1S/C26H27ClFN5O3/c1-4-21(34)24(17-7-14(2)8-18(28)9-17)31-22(35)13-33-12-16-6-5-15(10-19(16)25(33)36)23-20(27)11-30-26(29-3)32-23/h5-11,21,24,34H,4,12-13H2,1-3H3,(H,31,35)(H,29,30,32)
InChIKeySZNYBQPDIPYWAY-UHFFFAOYSA-N
MW511.99 g/mol
LogP3.87
Rot. Bonds8

About 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide (PubChem CID 129078065) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide
PubChem CID129078065
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide
SMILESCCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1
InChIInChI=1S/C26H27ClFN5O3/c1-4-21(34)24(17-7-14(2)8-18(28)9-17)31-22(35)13-33-12-16-6-5-15(10-19(16)25(33)36)23-20(27)11-30-26(29-3)32-23/h5-11,21,24,34H,4,12-13H2,1-3H3,(H,31,35)(H,29,30,32)
InChIKeySZNYBQPDIPYWAY-UHFFFAOYSA-N
XLogP3.87
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide (CID 129078065) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide is CCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide?
The InChIKey is SZNYBQPDIPYWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-4-21(34)24(17-7-14(2)8-18(28)9-17)31-22(35)13-33-12-16-6-5-15(10-19(16)25(33)36)23-20(27)11-30-26(29-3)32-23/h5-11,21,24,34H,4,12-13H2,1-3H3,(H,31,35)(H,29,30,32).
What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide?
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide has a molecular weight of 511.99 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]acetamide is sourced from PubChem (CID 129078065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).