(2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol

C26H26BrClN6O3 — CID 118974472

About (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol

(2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol (PubChem CID 118974472) has the molecular formula C26H26BrClN6O3 and a molecular weight of 585.89 g/mol. Its IUPAC name is (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol
• PubChem CID: 118974472
• Molecular Formula: C26H26BrClN6O3
• Molecular Weight: 585.89 g/mol
• Exact Mass: 584.09
• IUPAC Name: (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol
• SMILES: Cc1noc(C)c1-c1nc(-c2cc(OC[C@H](O)CN)ccc2Cl)nc(N2Cc3cc(Br)cnc3C2)c1C
• InChI: InChI=1S/C26H26BrClN6O3/c1-13-24(23-14(2)33-37-15(23)3)31-25(20-7-19(4-5-21(20)28)36-12-18(35)8-29)32-26(13)34-10-16-6-17(27)9-30-22(16)11-34/h4-7,9,18,35H,8,10-12,29H2,1-3H3/t18-/m1/s1
• InChIKey: RHYZZAYIIQVWQB-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.89
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol?

The IUPAC name of (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol (CID 118974472) is (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol?

The canonical SMILES for (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol is Cc1noc(C)c1-c1nc(-c2cc(OC[C@H](O)CN)ccc2Cl)nc(N2Cc3cc(Br)cnc3C2)c1C.

What is the InChIKey of (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol?

The InChIKey is RHYZZAYIIQVWQB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26BrClN6O3/c1-13-24(23-14(2)33-37-15(23)3)31-25(20-7-19(4-5-21(20)28)36-12-18(35)8-29)32-26(13)34-10-16-6-17(27)9-30-22(16)11-34/h4-7,9,18,35H,8,10-12,29H2,1-3H3/t18-/m1/s1.

What are the key properties of (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol?

(2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol has a molecular weight of 585.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol is sourced from PubChem (CID 118974472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).