methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C20H26N6O4 — CID 165370610

IUPACmethyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCCCCNc1nc(NC(=O)OC)nc2cnn(Cc3cc(CO)ccc3OC)c12
InChIInChI=1S/C20H26N6O4/c1-4-5-8-21-18-17-15(23-19(24-18)25-20(28)30-3)10-22-26(17)11-14-9-13(12-27)6-7-16(14)29-2/h6-7,9-10,27H,4-5,8,11-12H2,1-3H3,(H2,21,23,24,25,28)
InChIKeyJTBBDAQEOZMCLY-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.77
Rot. Bonds9

About methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 165370610) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID165370610
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Namemethyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCCCCNc1nc(NC(=O)OC)nc2cnn(Cc3cc(CO)ccc3OC)c12
InChIInChI=1S/C20H26N6O4/c1-4-5-8-21-18-17-15(23-19(24-18)25-20(28)30-3)10-22-26(17)11-14-9-13(12-27)6-7-16(14)29-2/h6-7,9-10,27H,4-5,8,11-12H2,1-3H3,(H2,21,23,24,25,28)
InChIKeyJTBBDAQEOZMCLY-UHFFFAOYSA-N
XLogP2.77
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate with MolForge

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Related Compounds

methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370607
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681467
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
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
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813056
N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 163677023

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 165370610) is methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is CCCCNc1nc(NC(=O)OC)nc2cnn(Cc3cc(CO)ccc3OC)c12.
What is the InChIKey of methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is JTBBDAQEOZMCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-4-5-8-21-18-17-15(23-19(24-18)25-20(28)30-3)10-22-26(17)11-14-9-13(12-27)6-7-16(14)29-2/h6-7,9-10,27H,4-5,8,11-12H2,1-3H3,(H2,21,23,24,25,28).
What are the key properties of methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 414.47 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 165370610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).