methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate

C21H25BrN6O5 — CID 165370607

IUPACmethyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
SMILESCCCCNc1nc(NC(=O)OC)nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c12
InChIInChI=1S/C21H25BrN6O5/c1-5-6-9-23-18-16-15(24-20(25-18)26-21(30)33-4)17(22)27-28(16)11-13-10-12(19(29)32-3)7-8-14(13)31-2/h7-8,10H,5-6,9,11H2,1-4H3,(H2,23,24,25,26,30)
InChIKeyGIQSCJAZJDVSHZ-UHFFFAOYSA-N
MW521.37 g/mol
LogP3.82
Rot. Bonds9

About methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate

methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate (PubChem CID 165370607) has the molecular formula C21H25BrN6O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
PubChem CID165370607
Molecular FormulaC21H25BrN6O5
Molecular Weight521.37 g/mol
Exact Mass520.11
IUPAC Namemethyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
SMILESCCCCNc1nc(NC(=O)OC)nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c12
InChIInChI=1S/C21H25BrN6O5/c1-5-6-9-23-18-16-15(24-20(25-18)26-21(30)33-4)17(22)27-28(16)11-13-10-12(19(29)32-3)7-8-14(13)31-2/h7-8,10H,5-6,9,11H2,1-4H3,(H2,23,24,25,26,30)
InChIKeyGIQSCJAZJDVSHZ-UHFFFAOYSA-N
XLogP3.82
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[7-(butylamino)-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoate
CID 156813258
7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 165370774
methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370593
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 166695284
methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
CID 165370630
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
methyl 4-[[3-fluoro-7-hydroxy-5-(methoxycarbonylamino)indazol-1-yl]methyl]-3-methoxybenzoate
CID 156812873
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 147453813
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
CID 177317641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate (CID 165370607) is methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate is CCCCNc1nc(NC(=O)OC)nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c12.
What is the InChIKey of methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The InChIKey is GIQSCJAZJDVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O5/c1-5-6-9-23-18-16-15(24-20(25-18)26-21(30)33-4)17(22)27-28(16)11-13-10-12(19(29)32-3)7-8-14(13)31-2/h7-8,10H,5-6,9,11H2,1-4H3,(H2,23,24,25,26,30).
What are the key properties of methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate has a molecular weight of 521.37 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 165370607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).