7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

C22H32N6O3S — CID 153163988

IUPAC7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CCCCS(C)(=O)=O)cc3OC)nc12
InChIInChI=1S/C22H32N6O3S/c1-4-5-11-24-21-20-18(25-22(23)26-21)15-28(27-20)14-17-10-9-16(13-19(17)31-2)8-6-7-12-32(3,29)30/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H3,23,24,25,26)
InChIKeyWCWWIMKZAREHAQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.04
Rot. Bonds12

About 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 153163988) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID153163988
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CCCCS(C)(=O)=O)cc3OC)nc12
InChIInChI=1S/C22H32N6O3S/c1-4-5-11-24-21-20-18(25-22(23)26-21)15-28(27-20)14-17-10-9-16(13-19(17)31-2)8-6-7-12-32(3,29)30/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H3,23,24,25,26)
InChIKeyWCWWIMKZAREHAQ-UHFFFAOYSA-N
XLogP3.04
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.04
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

2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
CID 168839235
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
7-N-butyl-2-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
1-[2-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]pyrrole-2,5-dione
CID 168839085
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
2-[[6-(3-aminopropylamino)-3-methoxy-2-pyridinyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839114
2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265278
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882

Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 153163988) is 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cn(Cc3ccc(CCCCS(C)(=O)=O)cc3OC)nc12.
What is the InChIKey of 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is WCWWIMKZAREHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-4-5-11-24-21-20-18(25-22(23)26-21)15-28(27-20)14-17-10-9-16(13-19(17)31-2)8-6-7-12-32(3,29)30/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 460.60 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 153163988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).