(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide

C29H31ClFN5O5 — CID 129077674

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide
SMILESCOc1cc(F)cc([C@@H](C)NC(=O)[C@@H](CO)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16(19-9-20(31)12-22(10-19)40-2)33-27(38)25(15-37)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)34-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,33,38)(H,32,34,35)/t16-,25-/m1/s1
InChIKeyYVOBXSTVHBGOQE-PUAOIOHZSA-N
MW584.05 g/mol
LogP3.73
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide (PubChem CID 129077674) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide
PubChem CID129077674
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide
SMILESCOc1cc(F)cc([C@@H](C)NC(=O)[C@@H](CO)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-16(19-9-20(31)12-22(10-19)40-2)33-27(38)25(15-37)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)34-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,33,38)(H,32,34,35)/t16-,25-/m1/s1
InChIKeyYVOBXSTVHBGOQE-PUAOIOHZSA-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 (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide (CID 129077674) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide is COc1cc(F)cc([C@@H](C)NC(=O)[C@@H](CO)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide?
The InChIKey is YVOBXSTVHBGOQE-PUAOIOHZSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-16(19-9-20(31)12-22(10-19)40-2)33-27(38)25(15-37)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)34-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,33,38)(H,32,34,35)/t16-,25-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide 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 (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 129077674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).