5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane

C36H49FN10 — CID 159015249

IUPAC5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
SMILESC.C.CCCCNc1nc(N)nc2cc(F)n(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C17H20FN5.C17H21N5.2CH4/c1-2-3-9-20-16-15-13(21-17(19)22-16)10-14(18)23(15)11-12-7-5-4-6-8-12;1-2-3-10-19-16-15-14(20-17(18)21-16)9-11-22(15)12-13-7-5-4-6-8-13;;/h4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);2*1H4
InChIKeyJSZRXYXXEGVMAS-UHFFFAOYSA-N
MW640.86 g/mol
LogP7.96
Rot. Bonds12

About 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane

5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane (PubChem CID 159015249) has the molecular formula C36H49FN10 and a molecular weight of 640.86 g/mol. Its IUPAC name is 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane.

Molecular Properties

Compound Name5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
PubChem CID159015249
Molecular FormulaC36H49FN10
Molecular Weight640.86 g/mol
Exact Mass640.41
IUPAC Name5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
SMILESC.C.CCCCNc1nc(N)nc2cc(F)n(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C17H20FN5.C17H21N5.2CH4/c1-2-3-9-20-16-15-13(21-17(19)22-16)10-14(18)23(15)11-12-7-5-4-6-8-12;1-2-3-10-19-16-15-14(20-17(18)21-16)9-11-22(15)12-13-7-5-4-6-8-13;;/h4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);2*1H4
InChIKeyJSZRXYXXEGVMAS-UHFFFAOYSA-N
XLogP7.96
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane?
The IUPAC name of 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane (CID 159015249) is 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane.
What is the SMILES notation for 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane?
The canonical SMILES for 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane is C.C.CCCCNc1nc(N)nc2cc(F)n(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12.
What is the InChIKey of 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane?
The InChIKey is JSZRXYXXEGVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5.C17H21N5.2CH4/c1-2-3-9-20-16-15-13(21-17(19)22-16)10-14(18)23(15)11-12-7-5-4-6-8-12;1-2-3-10-19-16-15-14(20-17(18)21-16)9-11-22(15)12-13-7-5-4-6-8-13;;/h4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);2*1H4.
What are the key properties of 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane?
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane has a molecular weight of 640.86 g/mol, XLogP of 7.96, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 159015249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).