2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol

C27H34N6O2 — CID 148904741

IUPAC2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CCc4ccc(CCO)cc4)cc3OC)nc12
InChIInChI=1S/C27H34N6O2/c1-3-4-14-29-26-25-23(30-27(28)31-26)18-33(32-25)17-22-12-11-21(16-24(22)35-2)10-9-19-5-7-20(8-6-19)13-15-34/h5-8,11-12,16,18,34H,3-4,9-10,13-15,17H2,1-2H3,(H3,28,29,30,31)
InChIKeyPHLUZBSYZPQZBL-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.00
Rot. Bonds12

About 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol

2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol (PubChem CID 148904741) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
PubChem CID148904741
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CCc4ccc(CCO)cc4)cc3OC)nc12
InChIInChI=1S/C27H34N6O2/c1-3-4-14-29-26-25-23(30-27(28)31-26)18-33(32-25)17-22-12-11-21(16-24(22)35-2)10-9-19-5-7-20(8-6-19)13-15-34/h5-8,11-12,16,18,34H,3-4,9-10,13-15,17H2,1-2H3,(H3,28,29,30,31)
InChIKeyPHLUZBSYZPQZBL-UHFFFAOYSA-N
XLogP4.00
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
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
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-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265278
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
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
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-[[5-amino-2-[[2-methoxy-4-(methylaminomethyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]propan-1-ol
CID 177317295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol?
The IUPAC name of 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol (CID 148904741) is 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol?
The canonical SMILES for 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol is CCCCNc1nc(N)nc2cn(Cc3ccc(CCc4ccc(CCO)cc4)cc3OC)nc12.
What is the InChIKey of 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol?
The InChIKey is PHLUZBSYZPQZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-3-4-14-29-26-25-23(30-27(28)31-26)18-33(32-25)17-22-12-11-21(16-24(22)35-2)10-9-19-5-7-20(8-6-19)13-15-34/h5-8,11-12,16,18,34H,3-4,9-10,13-15,17H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol?
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol has a molecular weight of 474.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol is sourced from PubChem (CID 148904741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).