phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate

C21H15FN6O2 — CID 165404320

IUPACphenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESC#CCn1nc(-c2ccc(NC(=O)Oc3ccccc3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C21H15FN6O2/c1-2-10-28-20-17(19(23)24-12-25-20)18(27-28)13-8-9-16(15(22)11-13)26-21(29)30-14-6-4-3-5-7-14/h1,3-9,11-12H,10H2,(H,26,29)(H2,23,24,25)
InChIKeyHODCSNWKOWTZOO-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.46
Rot. Bonds4

About phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate

phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (PubChem CID 165404320) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
PubChem CID165404320
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Namephenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate
SMILESC#CCn1nc(-c2ccc(NC(=O)Oc3ccccc3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C21H15FN6O2/c1-2-10-28-20-17(19(23)24-12-25-20)18(27-28)13-8-9-16(15(22)11-13)26-21(29)30-14-6-4-3-5-7-14/h1,3-9,11-12H,10H2,(H,26,29)(H2,23,24,25)
InChIKeyHODCSNWKOWTZOO-UHFFFAOYSA-N
XLogP3.46
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-(2-fluorophenyl)carbamate
CID 3790948
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
CID 170002504
5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 24905308
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
CID 86714528
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
N-[2-[4-amino-3-[3-hydroxy-4-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063488
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
CID 169100084
phenyl N-(5-amino-2-fluorophenyl)carbamate
CID 43602338
2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 22346964

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The IUPAC name of phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate (CID 165404320) is phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate is C#CCn1nc(-c2ccc(NC(=O)Oc3ccccc3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
The InChIKey is HODCSNWKOWTZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c1-2-10-28-20-17(19(23)24-12-25-20)18(27-28)13-8-9-16(15(22)11-13)26-21(29)30-14-6-4-3-5-7-14/h1,3-9,11-12H,10H2,(H,26,29)(H2,23,24,25).
What are the key properties of phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate?
phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate has a molecular weight of 402.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-(4-amino-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 165404320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).