[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

C19H21BrN8O3 — CID 144771380

About [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 144771380) has the molecular formula C19H21BrN8O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• PubChem CID: 144771380
• Molecular Formula: C19H21BrN8O3
• Molecular Weight: 489.33 g/mol
• Exact Mass: 488.09
• IUPAC Name: [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
• SMILES: [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOC[C@H]4C)c(Br)c23)c(OC)nc1N
• InChI: InChI=1S/C19H21BrN8O3/c1-9-7-31-4-3-28(9)19(29)14-13(20)12-16(23-8-24-17(12)26-14)25-11-5-10(6-21)15(22)27-18(11)30-2/h5-6,8-9,21H,3-4,7H2,1-2H3,(H2,22,27)(H2,23,24,25,26)/b21-6+/t9-/m1/s1
• InChIKey: RTEIMXUPRRDTMH-IMJGGNRESA-N
• XLogP: 2.31
• TPSA: 155.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.33
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The IUPAC name of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 144771380) is [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

What is the SMILES notation for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The canonical SMILES for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOC[C@H]4C)c(Br)c23)c(OC)nc1N.

What is the InChIKey of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

The InChIKey is RTEIMXUPRRDTMH-IMJGGNRESA-N. The full InChI is InChI=1S/C19H21BrN8O3/c1-9-7-31-4-3-28(9)19(29)14-13(20)12-16(23-8-24-17(12)26-14)25-11-5-10(6-21)15(22)27-18(11)30-2/h5-6,8-9,21H,3-4,7H2,1-2H3,(H2,22,27)(H2,23,24,25,26)/b21-6+/t9-/m1/s1.

What are the key properties of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?

[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 489.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 144771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).