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

C29H31ClFN5O5 — CID 137478452

IUPAC2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
InChIKeyOVOROROZROZOFN-PUAOIOHZSA-N
MW584.05 g/mol
LogP3.90
Rot. Bonds9

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

2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 137478452) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
PubChem CID137478452
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Name2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
InChIKeyOVOROROZROZOFN-PUAOIOHZSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 137478452) is 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is COc1cc(F)cc([C@@H](CO)NC(=O)CN2C(=O)c3cc(-c4nc(NC5CCOCC5)ncc4Cl)ccc3[C@H]2C)c1.
What is the InChIKey of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is OVOROROZROZOFN-PUAOIOHZSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?
2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 584.05 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 137478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).