4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C18H21FN6O2 — CID 146233339

IUPAC4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C(C)(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H21FN6O2/c1-18(2,9-19)25-16-13(15(20)21-10-22-16)14(24-25)17(26)23-12-6-4-11(5-7-12)8-27-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyAOGCSKKVGMGHJW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.51
Rot. Bonds6

About 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 146233339) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID146233339
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C(C)(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H21FN6O2/c1-18(2,9-19)25-16-13(15(20)21-10-22-16)14(24-25)17(26)23-12-6-4-11(5-7-12)8-27-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyAOGCSKKVGMGHJW-UHFFFAOYSA-N
XLogP2.51
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
Ethyl 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 661115
Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
Ex. Cpd. 30
CID 134164079
Ex. Cpd. 41
CID 134164090
Ex. Cpd. 48
CID 134164094
Ex. Cpd. 54
CID 134164099
Ex. Cpd. 205
CID 134164234
4-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165368488
3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
Ethyl 4-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3242774

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 146233339) is 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is COCc1ccc(NC(=O)c2nn(C(C)(C)CF)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is AOGCSKKVGMGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-18(2,9-19)25-16-13(15(20)21-10-22-16)14(24-25)17(26)23-12-6-4-11(5-7-12)8-27-3/h4-7,10H,8-9H2,1-3H3,(H,23,26)(H2,20,21,22).
What are the key properties of 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-fluoro-2-methylpropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 146233339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).