N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide

C18H19N5O — CID 24868298

IUPACN-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C18H19N5O/c1-5-13(24)21-16-14-15(12-9-7-6-8-10-12)22-23(18(2,3)4)17(14)20-11-19-16/h5-11H,1H2,2-4H3,(H,19,20,21,24)
InChIKeyMAVSQZRQGSMPPT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.37
Rot. Bonds3

About N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide

N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide (PubChem CID 24868298) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide
PubChem CID24868298
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC NameN-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C18H19N5O/c1-5-13(24)21-16-14-15(12-9-7-6-8-10-12)22-23(18(2,3)4)17(14)20-11-19-16/h5-11H,1H2,2-4H3,(H,19,20,21,24)
InChIKeyMAVSQZRQGSMPPT-UHFFFAOYSA-N
XLogP3.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
Unc569
CID 53355503
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
3MB-PP1
CID 24865390
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 5154691
TGF-|ARI inhibitor 1
CID 132246793
1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137348470
1-Tert-Butyl-3-Naphthalen-2-Yl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 5059890
1,3-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327820

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide?
The IUPAC name of N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide (CID 24868298) is N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide is C=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C.
What is the InChIKey of N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide?
The InChIKey is MAVSQZRQGSMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-5-13(24)21-16-14-15(12-9-7-6-8-10-12)22-23(18(2,3)4)17(14)20-11-19-16/h5-11H,1H2,2-4H3,(H,19,20,21,24).
What are the key properties of N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide?
N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 24868298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).