(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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine

C79H93BBrCl5F2N16O16 — CID 165048558

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine

(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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine (PubChem CID 165048558) has the molecular formula C79H93BBrCl5F2N16O16 and a molecular weight of 1828.69 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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine.

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine
• PubChem CID: 165048558
• Molecular Formula: C79H93BBrCl5F2N16O16
• Molecular Weight: 1828.69 g/mol
• Exact Mass: 1824.46
• 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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine
• SMILES: C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1.COC(=O)c1cc(Br)c[nH]1.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.Clc1ncc(Cl)c(Cl)n1
• InChI: InChI=1S/2C28H32ClFN6O5.C12H18BNO4.C6H6BrNO2.C4HCl3N2.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;1-11(2)12(3,4)18-13(17-11)8-6-9(14-7-8)10(15)16-5;1-10-6(9)5-2-4(7)3-8-5;5-2-1-8-4(7)9-3(2)6;/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);6-7,14H,1-5H3;2-3,8H,1H3;1H;1H4/t16-,24+;16-,24-;;;;/m01..../s1
• InChIKey: PHHXDZBMLMEJAE-WWXCWFODSA-N
• XLogP: 12.54
• TPSA: 390.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.69
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine (CID 165048558) 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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine.

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine is C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1.COC(=O)c1cc(Br)c[nH]1.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.Clc1ncc(Cl)c(Cl)n1.

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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

The InChIKey is PHHXDZBMLMEJAE-WWXCWFODSA-N. The full InChI is InChI=1S/2C28H32ClFN6O5.C12H18BNO4.C6H6BrNO2.C4HCl3N2.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;1-11(2)12(3,4)18-13(17-11)8-6-9(14-7-8)10(15)16-5;1-10-6(9)5-2-4(7)3-8-5;5-2-1-8-4(7)9-3(2)6;/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);6-7,14H,1-5H3;2-3,8H,1H3;1H;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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

(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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine has a molecular weight of 1828.69 g/mol, XLogP of 12.54, 21 rotatable bonds, 8 hydrogen bond donors, and 26 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;methyl 4-bromo-1H-pyrrole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine is sourced from PubChem (CID 165048558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).