(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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate

C81H91Cl6F2N23O19S — CID 165019546

About (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate

(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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate (PubChem CID 165019546) has the molecular formula C81H91Cl6F2N23O19S and a molecular weight of 1973.54 g/mol. Its IUPAC name is (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate.

Molecular Properties

• Compound Name: (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate
• PubChem CID: 165019546
• Molecular Formula: C81H91Cl6F2N23O19S
• Molecular Weight: 1973.54 g/mol
• Exact Mass: 1969.47
• IUPAC Name: (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(-c2nc(Cl)ncc2Cl)cn1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O.CCOC(=O)c1ncc(-c2nc(Cl)ncc2Cl)[nH]1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1
• InChI: InChI=1S/2C27H31ClFN7O5.C17H21Cl2N5O7S.C10H8Cl2N4O2/c2*1-15(25(38)33-22(14-37)16-9-17(29)11-19(10-16)40-2)36-6-5-35-13-21(32-24(35)26(36)39)23-20(28)12-30-27(34-23)31-18-3-7-41-8-4-18;1-5-30-14(25)13-21-11(12-10(18)8-20-15(19)22-12)9-23(13)6-7-24(32(27,28)29)16(26)31-17(2,3)4;1-2-18-9(17)8-13-4-6(15-8)7-5(11)3-14-10(12)16-7/h2*9-13,15,18,22,37H,3-8,14H2,1-2H3,(H,33,38)(H,30,31,34);8-9H,5-7H2,1-4H3,(H,27,28,29);3-4H,2H2,1H3,(H,13,15)/t15-,22+;15-,22-;;/m01../s1
• InChIKey: KYJGWRLZRIJZMT-DKTADSBHSA-N
• XLogP: 10.07
• TPSA: 522.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.54
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate?

The IUPAC name of (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate (CID 165019546) is (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate.

What is the SMILES notation for (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate?

The canonical SMILES for (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate is CCOC(=O)c1nc(-c2nc(Cl)ncc2Cl)cn1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O.CCOC(=O)c1ncc(-c2nc(Cl)ncc2Cl)[nH]1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1.

What is the InChIKey of (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate?

The InChIKey is KYJGWRLZRIJZMT-DKTADSBHSA-N. The full InChI is InChI=1S/2C27H31ClFN7O5.C17H21Cl2N5O7S.C10H8Cl2N4O2/c2*1-15(25(38)33-22(14-37)16-9-17(29)11-19(10-16)40-2)36-6-5-35-13-21(32-24(35)26(36)39)23-20(28)12-30-27(34-23)31-18-3-7-41-8-4-18;1-5-30-14(25)13-21-11(12-10(18)8-20-15(19)22-12)9-23(13)6-7-24(32(27,28)29)16(26)31-17(2,3)4;1-2-18-9(17)8-13-4-6(15-8)7-5(11)3-14-10(12)16-7/h2*9-13,15,18,22,37H,3-8,14H2,1-2H3,(H,33,38)(H,30,31,34);8-9H,5-7H2,1-4H3,(H,27,28,29);3-4H,2H2,1H3,(H,13,15)/t15-,22+;15-,22-;;/m01../s1.

What are the key properties of (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate?

(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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate has a molecular weight of 1973.54 g/mol, XLogP of 10.07, 28 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(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;2-[4-(2,5-dichloropyrimidin-4-yl)-2-ethoxycarbonylimidazol-1-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid;ethyl 5-(2,5-dichloropyrimidin-4-yl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 165019546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).