2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid

C75H86Cl3N23O15 — CID 164950804

About 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid

2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid (PubChem CID 164950804) has the molecular formula C75H86Cl3N23O15 and a molecular weight of 1656.02 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid
• PubChem CID: 164950804
• Molecular Formula: C75H86Cl3N23O15
• Molecular Weight: 1656.02 g/mol
• Exact Mass: 1653.57
• IUPAC Name: 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid
• SMILES: CC(C(=O)O)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.CC(C(=O)O)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)nc2C1=O.C[C@H](C(=O)O)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)C(=O)O)CC2
• InChI: InChI=1S/2C19H22ClN5O4.C19H21N7O3.C18H21ClN6O4/c1-11(18(27)28)25-5-4-24-10-12(8-15(24)17(25)26)16-14(20)9-21-19(23-16)22-13-2-6-29-7-3-13;1-11(17(26)27)24-5-2-14-8-12(10-25(14)19(24)28)16-15(20)9-21-18(23-16)22-13-3-6-29-7-4-13;1-11-9-20-18(22-15-4-6-21-24(15)3)23-16(11)13-8-14-5-7-25(12(2)17(27)28)19(29)26(14)10-13;1-10(17(27)28)25-5-4-24-9-13(22-15(24)16(25)26)14-12(19)8-20-18(23-14)21-11-2-6-29-7-3-11/h8-11,13H,2-7H2,1H3,(H,27,28)(H,21,22,23);8-11,13H,2-7H2,1H3,(H,26,27)(H,21,22,23);4,6,8-10,12H,5,7H2,1-3H3,(H,27,28)(H,20,22,23);8-11H,2-7H2,1H3,(H,27,28)(H,20,21,23)/t;11-;12-;/m.11./s1
• InChIKey: AMRPJXQRYZGUNJ-GMCRJUNXSA-N
• XLogP: 8.15
• TPSA: 459.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.02
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid?

The IUPAC name of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid (CID 164950804) is 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid.

What is the SMILES notation for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid?

The canonical SMILES for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid is CC(C(=O)O)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.CC(C(=O)O)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)nc2C1=O.C[C@H](C(=O)O)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)C(=O)O)CC2.

What is the InChIKey of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid?

The InChIKey is AMRPJXQRYZGUNJ-GMCRJUNXSA-N. The full InChI is InChI=1S/2C19H22ClN5O4.C19H21N7O3.C18H21ClN6O4/c1-11(18(27)28)25-5-4-24-10-12(8-15(24)17(25)26)16-14(20)9-21-19(23-16)22-13-2-6-29-7-3-13;1-11(17(26)27)24-5-2-14-8-12(10-25(14)19(24)28)16-15(20)9-21-18(23-16)22-13-3-6-29-7-4-13;1-11-9-20-18(22-15-4-6-21-24(15)3)23-16(11)13-8-14-5-7-25(12(2)17(27)28)19(29)26(14)10-13;1-10(17(27)28)25-5-4-24-9-13(22-15(24)16(25)26)14-12(19)8-20-18(23-14)21-11-2-6-29-7-3-11/h8-11,13H,2-7H2,1H3,(H,27,28)(H,21,22,23);8-11,13H,2-7H2,1H3,(H,26,27)(H,21,22,23);4,6,8-10,12H,5,7H2,1-3H3,(H,27,28)(H,20,22,23);8-11H,2-7H2,1H3,(H,27,28)(H,20,21,23)/t;11-;12-;/m.11./s1.

What are the key properties of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid?

2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid has a molecular weight of 1656.02 g/mol, XLogP of 8.15, 20 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 164950804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).