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

C18H20F2N6O2 — CID 156813015

IUPAC4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3C(F)F)c12
InChIInChI=1S/C18H20F2N6O2/c1-2-3-6-22-16-14-13(24-18(21)25-16)8-23-26(14)9-11-5-4-10(17(27)28)7-12(11)15(19)20/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,27,28)(H3,21,22,24,25)
InChIKeySSSIEGSWVNINSM-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.30
Rot. Bonds8

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

4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid (PubChem CID 156813015) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
PubChem CID156813015
Molecular FormulaC18H20F2N6O2
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Name4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3C(F)F)c12
InChIInChI=1S/C18H20F2N6O2/c1-2-3-6-22-16-14-13(24-18(21)25-16)8-23-26(14)9-11-5-4-10(17(27)28)7-12(11)15(19)20/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,27,28)(H3,21,22,24,25)
InChIKeySSSIEGSWVNINSM-UHFFFAOYSA-N
XLogP3.30
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(difluoromethoxy)benzoic acid
CID 156813200
[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
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
CID 146328531
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
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
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
[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681467

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid?
The IUPAC name of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid (CID 156813015) is 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid?
The canonical SMILES for 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid is CCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)O)cc3C(F)F)c12.
What is the InChIKey of 4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid?
The InChIKey is SSSIEGSWVNINSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c1-2-3-6-22-16-14-13(24-18(21)25-16)8-23-26(14)9-11-5-4-10(17(27)28)7-12(11)15(19)20/h4-5,7-8,15H,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-(difluoromethyl)benzoic acid?
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid has a molecular weight of 390.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(difluoromethyl)benzoic acid is sourced from PubChem (CID 156813015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).