(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol

C28H32Cl2N8O2 — CID 147389607

About (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147389607) has the molecular formula C28H32Cl2N8O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 147389607
• Molecular Formula: C28H32Cl2N8O2
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.20
• IUPAC Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol
• SMILES: C/N=C(\C(Cl)=CN)c1nc(-c2cc(OC[C@H](O)CNC)ccc2Cl)nc(N2Cc3cnc(C4CC4)nc3C2)c1C
• InChI: InChI=1S/C28H32Cl2N8O2/c1-15-24(25(33-3)22(30)9-31)36-27(20-8-19(6-7-21(20)29)40-14-18(39)11-32-2)37-28(15)38-12-17-10-34-26(16-4-5-16)35-23(17)13-38/h6-10,16,18,32,39H,4-5,11-14,31H2,1-3H3/b22-9?,33-25+/t18-/m1/s1
• InChIKey: GEXGDQLPGBWXDL-KSKXPARASA-N
• XLogP: 3.71
• TPSA: 134.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 147389607) is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol is C/N=C(\C(Cl)=CN)c1nc(-c2cc(OC[C@H](O)CNC)ccc2Cl)nc(N2Cc3cnc(C4CC4)nc3C2)c1C.

What is the InChIKey of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is GEXGDQLPGBWXDL-KSKXPARASA-N. The full InChI is InChI=1S/C28H32Cl2N8O2/c1-15-24(25(33-3)22(30)9-31)36-27(20-8-19(6-7-21(20)29)40-14-18(39)11-32-2)37-28(15)38-12-17-10-34-26(16-4-5-16)35-23(17)13-38/h6-10,16,18,32,39H,4-5,11-14,31H2,1-3H3/b22-9?,33-25+/t18-/m1/s1.

What are the key properties of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol?

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 583.52 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147389607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).