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

C24H23ClFN5O3 — CID 129077761

IUPAC2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1
InChIInChI=1S/C24H23ClFN5O3/c1-13-5-16(7-17(26)6-13)20(12-32)29-21(33)11-31-10-15-4-3-14(8-18(15)23(31)34)22-19(25)9-28-24(27-2)30-22/h3-9,20,32H,10-12H2,1-2H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyTZKHMEZKVURTSH-HXUWFJFHSA-N
MW483.93 g/mol
LogP3.09
Rot. Bonds7

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

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide (PubChem CID 129077761) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide
PubChem CID129077761
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1
InChIInChI=1S/C24H23ClFN5O3/c1-13-5-16(7-17(26)6-13)20(12-32)29-21(33)11-31-10-15-4-3-14(8-18(15)23(31)34)22-19(25)9-28-24(27-2)30-22/h3-9,20,32H,10-12H2,1-2H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyTZKHMEZKVURTSH-HXUWFJFHSA-N
XLogP3.09
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.09
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-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide (CID 129077761) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1.
What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is TZKHMEZKVURTSH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-13-5-16(7-17(26)6-13)20(12-32)29-21(33)11-31-10-15-4-3-14(8-18(15)23(31)34)22-19(25)9-28-24(27-2)30-22/h3-9,20,32H,10-12H2,1-2H3,(H,29,33)(H,27,28,30)/t20-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide?
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 483.93 g/mol, XLogP of 3.09, 7 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-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129077761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).