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

C29H31ClFN5O5 — CID 164619946

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide
SMILESCOc1cc(F)cc([C@H](NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16(37)26(19-9-20(31)12-22(10-19)40-2)34-25(38)15-36-14-18-4-3-17(11-23(18)28(36)39)27-24(30)13-32-29(35-27)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,26,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16?,26-/m1/s1
InChIKeyRWNRZRFTLLNKDI-IIVOFZELSA-N
MW584.05 g/mol
LogP3.73
Rot. Bonds9

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide (PubChem CID 164619946) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide
PubChem CID164619946
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide
SMILESCOc1cc(F)cc([C@H](NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16(37)26(19-9-20(31)12-22(10-19)40-2)34-25(38)15-36-14-18-4-3-17(11-23(18)28(36)39)27-24(30)13-32-29(35-27)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,26,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16?,26-/m1/s1
InChIKeyRWNRZRFTLLNKDI-IIVOFZELSA-N
XLogP3.73
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 53.73
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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide (CID 164619946) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide is COc1cc(F)cc([C@H](NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1.
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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide?
The InChIKey is RWNRZRFTLLNKDI-IIVOFZELSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-16(37)26(19-9-20(31)12-22(10-19)40-2)34-25(38)15-36-14-18-4-3-17(11-23(18)28(36)39)27-24(30)13-32-29(35-27)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,26,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16?,26-/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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide has a molecular weight of 584.05 g/mol, XLogP of 3.73, 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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 164619946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).