4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid

C18H20F2N6O3 — CID 156813200

IUPAC4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3OC(F)F)c12
InChIInChI=1S/C18H20F2N6O3/c1-2-3-6-22-15-14-12(24-18(21)25-15)8-23-26(14)9-11-5-4-10(16(27)28)7-13(11)29-17(19)20/h4-5,7-8,17H,2-3,6,9H2,1H3,(H,27,28)(H3,21,22,24,25)
InChIKeySVOQDKAUQHAVGW-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.97
Rot. Bonds9

About 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid

4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid (PubChem CID 156813200) has the molecular formula C18H20F2N6O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
PubChem CID156813200
Molecular FormulaC18H20F2N6O3
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC Name4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3OC(F)F)c12
InChIInChI=1S/C18H20F2N6O3/c1-2-3-6-22-15-14-12(24-18(21)25-15)8-23-26(14)9-11-5-4-10(16(27)28)7-13(11)29-17(19)20/h4-5,7-8,17H,2-3,6,9H2,1H3,(H,27,28)(H3,21,22,24,25)
InChIKeySVOQDKAUQHAVGW-UHFFFAOYSA-N
XLogP2.97
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.97
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

4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
CID 156813015
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
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-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
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
4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 156812836
1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
CID 165370799
2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
CID 146328531
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid?
The IUPAC name of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid (CID 156813200) is 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid?
The canonical SMILES for 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid is CCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3OC(F)F)c12.
What is the InChIKey of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid?
The InChIKey is SVOQDKAUQHAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O3/c1-2-3-6-22-15-14-12(24-18(21)25-15)8-23-26(14)9-11-5-4-10(16(27)28)7-13(11)29-17(19)20/h4-5,7-8,17H,2-3,6,9H2,1H3,(H,27,28)(H3,21,22,24,25).
What are the key properties of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid?
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 156813200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).