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

C28H29ClFN5O5 — CID 129077856

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F
InChIInChI=1S/C28H29ClFN5O5/c1-39-24-11-16(4-5-22(24)30)23(15-36)33-25(37)14-35-13-18-3-2-17(10-20(18)27(35)38)26-21(29)12-31-28(34-26)32-19-6-8-40-9-7-19/h2-5,10-12,19,23,36H,6-9,13-15H2,1H3,(H,33,37)(H,31,32,34)/t23-/m1/s1
InChIKeyIHCOEOOOLZLBER-HSZRJFAPSA-N
MW570.02 g/mol
LogP3.34
Rot. Bonds9

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 129077856) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide
PubChem CID129077856
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F
InChIInChI=1S/C28H29ClFN5O5/c1-39-24-11-16(4-5-22(24)30)23(15-36)33-25(37)14-35-13-18-3-2-17(10-20(18)27(35)38)26-21(29)12-31-28(34-26)32-19-6-8-40-9-7-19/h2-5,10-12,19,23,36H,6-9,13-15H2,1H3,(H,33,37)(H,31,32,34)/t23-/m1/s1
InChIKeyIHCOEOOOLZLBER-HSZRJFAPSA-N
XLogP3.34
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.02
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 129077856) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide is COc1cc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccc1F.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is IHCOEOOOLZLBER-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-39-24-11-16(4-5-22(24)30)23(15-36)33-25(37)14-35-13-18-3-2-17(10-20(18)27(35)38)26-21(29)12-31-28(34-26)32-19-6-8-40-9-7-19/h2-5,10-12,19,23,36H,6-9,13-15H2,1H3,(H,33,37)(H,31,32,34)/t23-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 570.02 g/mol, XLogP of 3.34, 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-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 129077856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).