N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine

C23H25Cl2N11 — CID 165069185

About N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine

N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine (PubChem CID 165069185) has the molecular formula C23H25Cl2N11 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine.

Molecular Properties

• Compound Name: N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine
• PubChem CID: 165069185
• Molecular Formula: C23H25Cl2N11
• Molecular Weight: 526.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine
• SMILES: CCCCNc1ncnc2[nH]c(C)cc12.Cc1cc2c(Cl)ncnc2[nH]1.Clc1ncnc2nc[nH]c12
• InChI: InChI=1S/C11H16N4.C7H6ClN3.C5H3ClN4/c1-3-4-5-12-10-9-6-8(2)15-11(9)14-7-13-10;1-4-2-5-6(8)9-3-10-7(5)11-4;6-4-3-5(9-1-7-3)10-2-8-4/h6-7H,3-5H2,1-2H3,(H2,12,13,14,15);2-3H,1H3,(H,9,10,11);1-2H,(H,7,8,9,10)
• InChIKey: SLXMHCSCWJNDNC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 149.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine?

The IUPAC name of N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine (CID 165069185) is N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine.

What is the SMILES notation for N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine?

The canonical SMILES for N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine is CCCCNc1ncnc2[nH]c(C)cc12.Cc1cc2c(Cl)ncnc2[nH]1.Clc1ncnc2nc[nH]c12.

What is the InChIKey of N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine?

The InChIKey is SLXMHCSCWJNDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4.C7H6ClN3.C5H3ClN4/c1-3-4-5-12-10-9-6-8(2)15-11(9)14-7-13-10;1-4-2-5-6(8)9-3-10-7(5)11-4;6-4-3-5(9-1-7-3)10-2-8-4/h6-7H,3-5H2,1-2H3,(H2,12,13,14,15);2-3H,1H3,(H,9,10,11);1-2H,(H,7,8,9,10).

What are the key properties of N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine?

N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine has a molecular weight of 526.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;6-chloro-7H-purine is sourced from PubChem (CID 165069185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).