7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid

C22H26N6O7 — CID 165370774

IUPAC7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
SMILESCCCCNc1nc(NC(=O)OC)nc2c(C(=O)O)nn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C22H26N6O7/c1-5-6-9-23-18-17-15(24-21(25-18)26-22(32)35-4)16(19(29)30)27-28(17)11-13-8-7-12(20(31)34-3)10-14(13)33-2/h7-8,10H,5-6,9,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,32)
InChIKeyZVSONHZQCVQNIR-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.76
Rot. Bonds10

About 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid

7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid (PubChem CID 165370774) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
PubChem CID165370774
Molecular FormulaC22H26N6O7
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
SMILESCCCCNc1nc(NC(=O)OC)nc2c(C(=O)O)nn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C22H26N6O7/c1-5-6-9-23-18-17-15(24-21(25-18)26-22(32)35-4)16(19(29)30)27-28(17)11-13-8-7-12(20(31)34-3)10-14(13)33-2/h7-8,10H,5-6,9,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,32)
InChIKeyZVSONHZQCVQNIR-UHFFFAOYSA-N
XLogP2.76
TPSA166.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid 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
methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370607
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
methyl 4-[[3-fluoro-7-hydroxy-5-(methoxycarbonylamino)indazol-1-yl]methyl]-3-methoxybenzoate
CID 156812873
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
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
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
CID 139628222
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200
[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681467
[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
CID 165370762

Frequently Asked Questions

What is the IUPAC name of 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid (CID 165370774) is 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid is CCCCNc1nc(NC(=O)OC)nc2c(C(=O)O)nn(Cc3ccc(C(=O)OC)cc3OC)c12.
What is the InChIKey of 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid?
The InChIKey is ZVSONHZQCVQNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O7/c1-5-6-9-23-18-17-15(24-21(25-18)26-22(32)35-4)16(19(29)30)27-28(17)11-13-8-7-12(20(31)34-3)10-14(13)33-2/h7-8,10H,5-6,9,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,32).
What are the key properties of 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid?
7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 165370774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).