4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C17H22N6O — CID 118334961

IUPAC4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccn(Cc3ncccc3OC)c12
InChIInChI=1S/C17H22N6O/c1-3-4-8-20-16-15-12(21-17(18)22-16)7-10-23(15)11-13-14(24-2)6-5-9-19-13/h5-7,9-10H,3-4,8,11H2,1-2H3,(H3,18,20,21,22)
InChIKeyCWPXZGJFGZADAR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.68
Rot. Bonds7

About 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334961) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334961
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccn(Cc3ncccc3OC)c12
InChIInChI=1S/C17H22N6O/c1-3-4-8-20-16-15-12(21-17(18)22-16)7-10-23(15)11-13-14(24-2)6-5-9-19-13/h5-7,9-10H,3-4,8,11H2,1-2H3,(H3,18,20,21,22)
InChIKeyCWPXZGJFGZADAR-UHFFFAOYSA-N
XLogP2.68
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334961) is 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(Cc3ncccc3OC)c12.
What is the InChIKey of 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is CWPXZGJFGZADAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-3-4-8-20-16-15-12(21-17(18)22-16)7-10-23(15)11-13-14(24-2)6-5-9-19-13/h5-7,9-10H,3-4,8,11H2,1-2H3,(H3,18,20,21,22).
What are the key properties of 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 326.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[(3-methoxy-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).