5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C20H25N9 — CID 126627786

IUPAC5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(-c4nn[nH]n4)cc3C)c12
InChIInChI=1S/C20H25N9/c1-3-4-5-9-22-19-17-16(23-20(21)24-19)8-10-29(17)12-15-7-6-14(11-13(15)2)18-25-27-28-26-18/h6-8,10-11H,3-5,9,12H2,1-2H3,(H3,21,22,23,24)(H,25,26,27,28)
InChIKeyCYUUBNIQGAHKFK-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.15
Rot. Bonds8

About 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126627786) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID126627786
Molecular FormulaC20H25N9
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(-c4nn[nH]n4)cc3C)c12
InChIInChI=1S/C20H25N9/c1-3-4-5-9-22-19-17-16(23-20(21)24-19)8-10-29(17)12-15-7-6-14(11-13(15)2)18-25-27-28-26-18/h6-8,10-11H,3-5,9,12H2,1-2H3,(H3,21,22,23,24)(H,25,26,27,28)
InChIKeyCYUUBNIQGAHKFK-UHFFFAOYSA-N
XLogP3.15
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126627786) is 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3ccc(-c4nn[nH]n4)cc3C)c12.
What is the InChIKey of 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is CYUUBNIQGAHKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9/c1-3-4-5-9-22-19-17-16(23-20(21)24-19)8-10-29(17)12-15-7-6-14(11-13(15)2)18-25-27-28-26-18/h6-8,10-11H,3-5,9,12H2,1-2H3,(H3,21,22,23,24)(H,25,26,27,28).
What are the key properties of 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126627786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).