5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C9H13BrN6 — CID 176515094

IUPAC5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2c(CNCCBr)c[nH]c2n1
InChIInChI=1S/C9H13BrN6/c10-1-2-13-3-5-4-14-8-6(5)7(11)15-9(12)16-8/h4,13H,1-3H2,(H5,11,12,14,15,16)
InChIKeySOAHRSHGVVMYJQ-UHFFFAOYSA-N
MW285.15 g/mol
LogP0.61
Rot. Bonds4

About 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 176515094) has the molecular formula C9H13BrN6 and a molecular weight of 285.15 g/mol. Its IUPAC name is 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID176515094
Molecular FormulaC9H13BrN6
Molecular Weight285.15 g/mol
Exact Mass284.04
IUPAC Name5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2c(CNCCBr)c[nH]c2n1
InChIInChI=1S/C9H13BrN6/c10-1-2-13-3-5-4-14-8-6(5)7(11)15-9(12)16-8/h4,13H,1-3H2,(H5,11,12,14,15,16)
InChIKeySOAHRSHGVVMYJQ-UHFFFAOYSA-N
XLogP0.61
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 176515094) is 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(N)c2c(CNCCBr)c[nH]c2n1.
What is the InChIKey of 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SOAHRSHGVVMYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN6/c10-1-2-13-3-5-4-14-8-6(5)7(11)15-9(12)16-8/h4,13H,1-3H2,(H5,11,12,14,15,16).
What are the key properties of 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 285.15 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromoethylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 176515094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).