3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H29N9O — CID 118484690

IUPAC3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCCN1C(N)=Nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c2C1N
InChIInChI=1S/C21H29N9O/c1-3-4-5-6-10-30-19(22)18-16(24-21(30)23)9-11-29(18)13-15-12-14(7-8-17(15)31-2)20-25-27-28-26-20/h7-9,11-12,19H,3-6,10,13,22H2,1-2H3,(H2,23,24)(H,25,26,27,28)
InChIKeyWYDBGXBTOJOKQO-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.52
Rot. Bonds9

About 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118484690) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118484690
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCCN1C(N)=Nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c2C1N
InChIInChI=1S/C21H29N9O/c1-3-4-5-6-10-30-19(22)18-16(24-21(30)23)9-11-29(18)13-15-12-14(7-8-17(15)31-2)20-25-27-28-26-20/h7-9,11-12,19H,3-6,10,13,22H2,1-2H3,(H2,23,24)(H,25,26,27,28)
InChIKeyWYDBGXBTOJOKQO-UHFFFAOYSA-N
XLogP2.52
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118484657
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
CID 54573821
5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126627786
5-(3-tert-butyl-4-methoxyphenyl)-2H-tetrazole
CID 3853694
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
CID 134572346
2-amino-4-(2H-tetrazol-5-yl)phenol
CID 135648881
2-propan-2-yloxy-5-(2H-tetrazol-5-yl)aniline
CID 131303852
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
1-[(2-methoxy-5-methylphenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 82365326
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
2-(4-fluorophenyl)-N-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-3-(triazol-1-ylmethyl)cyclopentan-1-amine
CID 67613519
5-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2H-tetrazole
CID 132591862

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118484690) is 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCCN1C(N)=Nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c2C1N.
What is the InChIKey of 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WYDBGXBTOJOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O/c1-3-4-5-6-10-30-19(22)18-16(24-21(30)23)9-11-29(18)13-15-12-14(7-8-17(15)31-2)20-25-27-28-26-20/h7-9,11-12,19H,3-6,10,13,22H2,1-2H3,(H2,23,24)(H,25,26,27,28).
What are the key properties of 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 423.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118484690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).