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

C20H25N9O — CID 118484657

IUPAC5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c12
InChIInChI=1S/C20H25N9O/c1-3-4-5-9-22-19-17-15(23-20(21)24-19)8-10-29(17)12-14-11-13(6-7-16(14)30-2)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)
InChIKeyZMXZKMDODWPMFT-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.85
Rot. Bonds9

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

5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118484657) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118484657
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c12
InChIInChI=1S/C20H25N9O/c1-3-4-5-9-22-19-17-15(23-20(21)24-19)8-10-29(17)12-14-11-13(6-7-16(14)30-2)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)
InChIKeyZMXZKMDODWPMFT-UHFFFAOYSA-N
XLogP2.85
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.85
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-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126627786
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
2-[[2-amino-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 118484689
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
3-hexyl-5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118484690
5-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118484657) is 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3cc(-c4nn[nH]n4)ccc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ZMXZKMDODWPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O/c1-3-4-5-9-22-19-17-15(23-20(21)24-19)8-10-29(17)12-14-11-13(6-7-16(14)30-2)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-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 407.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118484657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).