5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol

C20H21BrClN5O — CID 11952133

About 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol

5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol (PubChem CID 11952133) has the molecular formula C20H21BrClN5O and a molecular weight of 462.78 g/mol. Its IUPAC name is 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol.

Molecular Properties

• Compound Name: 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
• PubChem CID: 11952133
• Molecular Formula: C20H21BrClN5O
• Molecular Weight: 462.78 g/mol
• Exact Mass: 461.06
• IUPAC Name: 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
• SMILES: Cc1cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c(C)c1Br
• InChI: InChI=1S/C20H21BrClN5O/c1-11-8-24-14(12(2)16(11)21)10-27-9-13(6-5-7-20(3,4)28)15-17(22)25-19(23)26-18(15)27/h8-9,28H,7,10H2,1-4H3,(H2,23,25,26)
• InChIKey: QWIZOYFTXQJRNV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol?

The IUPAC name of 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol (CID 11952133) is 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol.

What is the SMILES notation for 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol?

The canonical SMILES for 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol is Cc1cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c(C)c1Br.

What is the InChIKey of 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol?

The InChIKey is QWIZOYFTXQJRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O/c1-11-8-24-14(12(2)16(11)21)10-27-9-13(6-5-7-20(3,4)28)15-17(22)25-19(23)26-18(15)27/h8-9,28H,7,10H2,1-4H3,(H2,23,25,26).

What are the key properties of 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol?

5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol has a molecular weight of 462.78 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol is sourced from PubChem (CID 11952133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).