(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane

C57H68Cl2F2N12O10 — CID 165016741

IUPAC(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane
SMILESC.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/2C28H32ClFN6O5.CH4/c2*1-16(26(38)33-24(15-37)17-9-19(30)12-22(11-17)40-2)35-6-3-21-10-18(14-36(21)28(35)39)25-23(29)13-31-27(34-25)32-20-4-7-41-8-5-20;/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);1H4/t16-,24+;16-,24-;/m01./s1
InChIKeyKNQKYAPGRYRYMD-NBSJNDKUSA-N
MW1190.15 g/mol
LogP7.44
Rot. Bonds18

About (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane

(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane (PubChem CID 165016741) has the molecular formula C57H68Cl2F2N12O10 and a molecular weight of 1190.15 g/mol. Its IUPAC name is (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane.

Molecular Properties

Compound Name(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane
PubChem CID165016741
Molecular FormulaC57H68Cl2F2N12O10
Molecular Weight1190.15 g/mol
Exact Mass1188.45
IUPAC Name(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane
SMILESC.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/2C28H32ClFN6O5.CH4/c2*1-16(26(38)33-24(15-37)17-9-19(30)12-22(11-17)40-2)35-6-3-21-10-18(14-36(21)28(35)39)25-23(29)13-31-27(34-25)32-20-4-7-41-8-5-20;/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);1H4/t16-,24+;16-,24-;/m01./s1
InChIKeyKNQKYAPGRYRYMD-NBSJNDKUSA-N
XLogP7.44
TPSA261.68 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.15
LogP ≤ 57.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10457669, Example 1126
CID 137478803
(2R)-2-[(3E)-3-[(E)-2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enylidene]-4-imino-2-oxopyrrolidin-1-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078144
2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137478805
2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 137495745
(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155345073
(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351475
(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351476
(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351478
ERK1/2 inhibitor 5
CID 155351483
(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351484
(2S)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351492
(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane?
The IUPAC name of (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane (CID 165016741) is (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane.
What is the SMILES notation for (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane?
The canonical SMILES for (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane is C.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.
What is the InChIKey of (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane?
The InChIKey is KNQKYAPGRYRYMD-NBSJNDKUSA-N. The full InChI is InChI=1S/2C28H32ClFN6O5.CH4/c2*1-16(26(38)33-24(15-37)17-9-19(30)12-22(11-17)40-2)35-6-3-21-10-18(14-36(21)28(35)39)25-23(29)13-31-27(34-25)32-20-4-7-41-8-5-20;/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);1H4/t16-,24+;16-,24-;/m01./s1.
What are the key properties of (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane?
(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane has a molecular weight of 1190.15 g/mol, XLogP of 7.44, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;methane is sourced from PubChem (CID 165016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).