7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C21H26N8O — CID 146328630

IUPAC7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(Cn4ccnc4)cc3OC)c12
InChIInChI=1S/C21H26N8O/c1-3-4-7-24-20-19-17(26-21(22)27-20)11-25-29(19)13-16-6-5-15(10-18(16)30-2)12-28-9-8-23-14-28/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H3,22,24,26,27)
InChIKeyWWLSXLSGWWXWSL-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.92
Rot. Bonds9

About 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 146328630) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID146328630
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(Cn4ccnc4)cc3OC)c12
InChIInChI=1S/C21H26N8O/c1-3-4-7-24-20-19-17(26-21(22)27-20)11-25-29(19)13-16-6-5-15(10-18(16)30-2)12-28-9-8-23-14-28/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H3,22,24,26,27)
InChIKeyWWLSXLSGWWXWSL-UHFFFAOYSA-N
XLogP2.92
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 118009787
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CID 57402936
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 57402937
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
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CID 73387073
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387152

Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 146328630) is 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cnn(Cc3ccc(Cn4ccnc4)cc3OC)c12.
What is the InChIKey of 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is WWLSXLSGWWXWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-3-4-7-24-20-19-17(26-21(22)27-20)11-25-29(19)13-16-6-5-15(10-18(16)30-2)12-28-9-8-23-14-28/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H3,22,24,26,27).
What are the key properties of 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 406.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-1-[[4-(imidazol-1-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 146328630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).